Script 'mail_helper' called by obssrc
Hello community,
here is the log from the commit of package avogadrolibs for openSUSE:Factory
checked in at 2021-10-18 21:59:26
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Comparing /work/SRC/openSUSE:Factory/avogadrolibs (Old)
and /work/SRC/openSUSE:Factory/.avogadrolibs.new.1890 (New)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "avogadrolibs"
Mon Oct 18 21:59:26 2021 rev:5 rq:925863 version:1.95.1
Changes:
--------
--- /work/SRC/openSUSE:Factory/avogadrolibs/avogadrolibs.changes
2021-09-01 21:37:12.612879006 +0200
+++ /work/SRC/openSUSE:Factory/.avogadrolibs.new.1890/avogadrolibs.changes
2021-10-18 22:02:16.994097524 +0200
@@ -1,0 +2,20 @@
+Thu Oct 14 11:32:05 UTC 2021 - ecsos <ec...@opensuse.org>
+
+- Update to 1.95.1
+ * Bug Fixes
+ - Fix disabled Balls and Sticks rendering on a fresh install (#744)
+ - Fix for loading settings (#732)
+ - Add ... to all input generators to indicate opening a dialog (#743)
+ - Fix reference axes menu item (#705)
+ - Continue rendering cartoons even if residues aren't found (#736)
+ - Enable script formats like cclib to ask for bond perception on read
(#738)
+ * Features
+ - Initial display-only property tables (#711)
+ - Improve selection tool for layers (#729)
+ * Maintenance
+ - Make sure to run tests in avogadrolibs (including some fix for test
failures) (#739)
+ * Translations
+ - Translations update from Weblate (#721)
+- Fix build error for Leap with libmsym >= 0.2.0.
+
+-------------------------------------------------------------------
Old:
----
avogadrolibs-1.95.0.tar.gz
crystals-c3e2468fa42360499f0e73d215bddfe2245258aa.tar.gz
New:
----
avogadrolibs-1.95.1.tar.gz
crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44.tar.gz
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Other differences:
------------------
++++++ avogadrolibs.spec ++++++
--- /var/tmp/diff_new_pack.3cEFw6/_old 2021-10-18 22:02:17.482097877 +0200
+++ /var/tmp/diff_new_pack.3cEFw6/_new 2021-10-18 22:02:17.482097877 +0200
@@ -30,9 +30,9 @@
%define sonum 1
%define libname libAvogadro%{sonum}
%define molecules_rev b1e16c5dc6d15e72d30dd6c4fca31b2c12025efc
-%define crystals_rev c3e2468fa42360499f0e73d215bddfe2245258aa
+%define crystals_rev 4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44
Name: avogadrolibs
-Version: 1.95.0
+Version: 1.95.1
Release: 0
Summary: Avogadro libraries for computational chemistry
License: BSD-3-Clause
@@ -43,7 +43,7 @@
# PATCH-FIX-UPSTREAM not-install-gwavi.patch -- Library only used locally so
no need to install this helper
Patch0: not-install-gwavi.patch
BuildRequires: cmake >= 3.3
-BuildRequires: eigen3-devel
+BuildRequires: eigen3-devel >= 2.91.0
BuildRequires: fdupes
BuildRequires: gcc-c++
BuildRequires: hdf5-devel
@@ -53,7 +53,7 @@
BuildRequires: cmake(Qt5Network)
BuildRequires: cmake(Qt5Svg)
BuildRequires: cmake(Qt5Widgets)
-BuildRequires: cmake(libmsym)
+BuildRequires: cmake(libmsym) >= 0.2.0
BuildRequires: pkgconfig(gl)
BuildRequires: pkgconfig(glew)
BuildRequires: pkgconfig(libarchive)
++++++ avogadrolibs-1.95.0.tar.gz -> avogadrolibs-1.95.1.tar.gz ++++++
/work/SRC/openSUSE:Factory/avogadrolibs/avogadrolibs-1.95.0.tar.gz
/work/SRC/openSUSE:Factory/.avogadrolibs.new.1890/avogadrolibs-1.95.1.tar.gz
differ: char 13, line 1
++++++ crystals-c3e2468fa42360499f0e73d215bddfe2245258aa.tar.gz ->
crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44.tar.gz ++++++
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore'
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/carbonates/FeCO3-Siderte.cif
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/carbonates/FeCO3-Siderte.cif
---
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/carbonates/FeCO3-Siderte.cif
1970-01-01 01:00:00.000000000 +0100
+++
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/carbonates/FeCO3-Siderte.cif
2021-10-07 23:16:24.000000000 +0200
@@ -0,0 +1,118 @@
+# Part of the Crystallography Open Database
+# All data on this site have been placed in the public domain by the
+# contributors.
+#------------------------------------------------------------------------------
+#$Date: 2018-07-06 22:25:45 +0300 (Fri, 06 Jul 2018) $
+#$Revision: 208882 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000036.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/.
+#
+data_5000036
+loop_
+_publ_author_name
+'Effenberger, H.'
+'Mereiter, K.'
+'Zemann, J.'
+_publ_section_title
+;
+ Crystal structure refinements of magnesite, calcite, rhodochrosite, siderite,
+ smithonite, and dolomite, with discussion of some aspects of the
+ stereochemistry of calcite type carbonates
+;
+_journal_coden_ASTM ZEKRDZ
+_journal_name_full
+;
+ Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
+ Kristallchemie
+;
+_journal_page_first 233
+_journal_page_last 243
+_journal_paper_doi 10.1524/zkri.1981.156.3-4.233
+_journal_volume 156
+_journal_year 1981
+_chemical_formula_sum 'C Fe O3'
+_chemical_name_mineral Siderite
+_chemical_name_systematic 'Iron carbonate'
+_space_group_IT_number 167
+_symmetry_cell_setting trigonal
+_symmetry_space_group_name_Hall '-R 3 2"c'
+_symmetry_space_group_name_H-M 'R -3 c :H'
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 120
+_cell_formula_units_Z 6
+_cell_length_a 4.6916(4)
+_cell_length_b 4.6916(4)
+_cell_length_c 15.3796(16)
+_cell_volume 293.2
+_exptl_crystal_density_meas 3.9
+_cod_depositor_comments
+;
+ Updating bibliography and adding the summary chemical formula.
+
+ Antanas Vaitkus,
+ 2018-07-06
+;
+_cod_original_sg_symbol_H-M 'R -3 c H'
+_cod_database_code 5000036
+loop_
+_symmetry_equiv_pos_as_xyz
+x,y,z
+-y,x-y,z
+y-x,-x,z
+-y,-x,1/2+z
+x,x-y,1/2+z
+y-x,y,1/2+z
+-x,-y,-z
+y,y-x,-z
+x-y,x,-z
+y,x,1/2-z
+-x,y-x,1/2-z
+x-y,-y,1/2-z
+1/3+x,2/3+y,2/3+z
+2/3+x,1/3+y,1/3+z
+1/3-y,2/3+x-y,2/3+z
+2/3-y,1/3+x-y,1/3+z
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+1/3+x-y,2/3+x,2/3-z
+2/3+x-y,1/3+x,1/3-z
+1/3+y,2/3+x,1/6-z
+2/3+y,1/3+x,5/6-z
+1/3-x,2/3-x+y,1/6-z
+2/3-x,1/3-x+y,5/6-z
+1/3+x-y,2/3-y,1/6-z
+2/3+x-y,1/3-y,5/6-z
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+_atom_site_calc_flag
+Fe1 Fe2+ 6 b 0. 0. 0. 1. 0 d
+C1 C4+ 6 a 0. 0. 0.25 1. 0 d
+O1 O2- 18 e 0.27427(10) 0. 0.25 1. 0 d
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Fe2+ 2.000
+C4+ 4.000
+O2- -2.000
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore'
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/carbonates/NaHCO3-Nahcolite.cif
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/carbonates/NaHCO3-Nahcolite.cif
---
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/carbonates/NaHCO3-Nahcolite.cif
1970-01-01 01:00:00.000000000 +0100
+++
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/carbonates/NaHCO3-Nahcolite.cif
2021-10-07 23:16:24.000000000 +0200
@@ -0,0 +1,78 @@
+#------------------------------------------------------------------------------
+#$Date: 2018-01-15 12:00:33 +0200 (Mon, 15 Jan 2018) $
+#$Revision: 205222 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011016.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/
+#
+# All data on this site have been placed in the public domain by the
+# contributors.
+#
+data_1011016
+loop_
+_publ_author_name
+'Zachariasen, W. H.'
+_publ_section_title
+;
+The Crystal Lattice of Sodium Bicarbonate, Na H C O3
+;
+_journal_coden_ASTM JCPSA6
+_journal_name_full 'Journal of Chemical Physics'
+_journal_page_first 634
+_journal_page_last 639
+_journal_paper_doi 10.1063/1.1749342
+_journal_volume 1
+_journal_year 1933
+_chemical_compound_source 'synthetic by evaporation'
+_chemical_formula_structural 'Na (H C O3)'
+_chemical_formula_sum 'C H Na O3'
+_chemical_name_mineral Nahcolite
+_chemical_name_systematic 'Sodium hydrogen carbonate'
+_space_group_crystal_system monoclinic
+_space_group_IT_number 14
+_space_group_name_Hall '-P 2yn'
+_space_group_name_H-M_alt 'P 1 21/n 1'
+_cell_angle_alpha 90
+_cell_angle_beta 93.32
+_cell_angle_gamma 90
+_cell_formula_units_Z 4
+_cell_length_a 7.51(4)
+_cell_length_b 9.70(4)
+_cell_length_c 3.53(3)
+_cell_volume 256.7
+_exptl_crystal_density_meas 2.21(1)
+_cod_original_formula_sum 'H Na O3'
+_cod_database_code 1011016
+loop_
+_space_group_symop_id
+_space_group_symop_operation_xyz
+1 x,y,z
+2 1/2+x,1/2-y,1/2+z
+3 -x,-y,-z
+4 1/2-x,1/2+y,1/2-z
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+_atom_site_calc_flag
+Na1 Na1+ 4 e 0.278 0. 0.708 1. 0 d
+C1 C4+ 4 e 0.069 0.236 0.314 1. 0 d
+O1 O2- 4 e 0.069 0.367 0.314 1. 0 d
+O2 O2- 4 e 0.2 0.169 0.183 1. 0 d
+O3 O2- 4 e 0.939 0.169 0.444 1. 0 d
+H1 H1+ 4 e 0.319 0.25 0.064 1. 0 d
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Na1+ 1.000
+C4+ 4.000
+O2- -2.000
+H1+ 1.000
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore'
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/halides/CaCl2-Hydrophilite.cif
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/halides/CaCl2-Hydrophilite.cif
---
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/halides/CaCl2-Hydrophilite.cif
1970-01-01 01:00:00.000000000 +0100
+++
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/halides/CaCl2-Hydrophilite.cif
2021-10-07 23:16:24.000000000 +0200
@@ -0,0 +1,79 @@
+#------------------------------------------------------------------------------
+#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
+#$Revision: 130149 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011280.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/
+#
+# All data on this site have been placed in the public domain by the
+# contributors.
+#
+data_1011280
+loop_
+_publ_author_name
+'van Bever, A K'
+'Nieuwenkamp, W'
+_publ_section_title
+;
+Die Kristallstruktur von Calciumchlorid, Ca Cl2
+;
+_journal_coden_ASTM ZEKGAX
+_journal_name_full
+;
+Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
+Kristallchemie (-144,1977)
+;
+_journal_page_first 374
+_journal_page_last 376
+_journal_volume 90
+_journal_year 1935
+_chemical_compound_source synthetic
+_chemical_formula_structural 'Ca Cl2'
+_chemical_formula_sum 'Ca Cl2'
+_chemical_name_mineral Hydrophilite
+_chemical_name_systematic 'Calcium chloride'
+_space_group_IT_number 58
+_symmetry_cell_setting orthorhombic
+_symmetry_Int_Tables_number 58
+_symmetry_space_group_name_Hall '-P 2 2n'
+_symmetry_space_group_name_H-M 'P n n m'
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_formula_units_Z 2
+_cell_length_a 6.24
+_cell_length_b 6.43
+_cell_length_c 4.2
+_cell_volume 168.5
+_exptl_crystal_density_meas 2.22
+_cod_database_code 1011280
+loop_
+_symmetry_equiv_pos_as_xyz
+x,y,z
+-x,-y,z
+1/2+x,1/2-y,1/2-z
+1/2-x,1/2+y,1/2-z
+-x,-y,-z
+x,y,-z
+1/2-x,1/2+y,1/2+z
+1/2+x,1/2-y,1/2+z
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+_atom_site_calc_flag
+Ca1 Ca2+ 2 a 0. 0. 0. 1. 0 d
+Cl1 Cl1- 4 g 0.275(8) 0.325(8) 0. 1. 0 d
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Ca2+ 2.000
+Cl1- -1.000
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore'
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/halides/LiCl.cif
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/halides/LiCl.cif
--- old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/halides/LiCl.cif
1970-01-01 01:00:00.000000000 +0100
+++ new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/halides/LiCl.cif
2021-10-07 23:16:24.000000000 +0200
@@ -0,0 +1,262 @@
+#------------------------------------------------------------------------------
+#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
+#$Revision: 130149 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/13/1011314.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/
+#
+# All data on this site have been placed in the public domain by the
+# contributors.
+#
+data_1011314
+loop_
+_publ_author_name
+'Ievin'sh, A F'
+'Straumanis, M'
+'Karlsons, K'
+_publ_section_title
+;
+Praezisionsbestimmung von Gitterkonstanten hygroskopischer Verbindungen
+(Li Cl, Na Br).
+;
+_journal_coden_ASTM ZPCBAL
+_journal_name_full
+;
+Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
+Elementarprozesse, Aufbau der Materie
+;
+_journal_page_first 146
+_journal_page_last 150
+_journal_volume 40
+_journal_year 1938
+_chemical_formula_structural 'Li Cl'
+_chemical_formula_sum 'Cl Li'
+_chemical_name_systematic 'Lithium chloride'
+_space_group_IT_number 225
+_symmetry_cell_setting cubic
+_symmetry_Int_Tables_number 225
+_symmetry_space_group_name_Hall '-F 4 2 3'
+_symmetry_space_group_name_H-M 'F m -3 m'
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_formula_units_Z 4
+_cell_length_a 5.12952(4)
+_cell_length_b 5.12952(4)
+_cell_length_c 5.12952(4)
+_cell_volume 135.0
+_cod_database_code 1011314
+loop_
+_symmetry_equiv_pos_as_xyz
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+1/2-y,-x,1/2+z
+1/2-y,1/2-x,z
+-z,1/2-y,1/2+x
+1/2-z,-y,1/2+x
+1/2-z,1/2-y,x
+-x,1/2-y,1/2-z
+1/2-x,-y,1/2-z
+1/2-x,1/2-y,-z
+-y,1/2-z,1/2-x
+1/2-y,-z,1/2-x
+1/2-y,1/2-z,-x
+-z,1/2-x,1/2-y
+1/2-z,-x,1/2-y
+1/2-z,1/2-x,-y
+-x,1/2-z,1/2-y
+1/2-x,-z,1/2-y
+1/2-x,1/2-z,-y
+-y,1/2-x,1/2-z
+1/2-y,-x,1/2-z
+1/2-y,1/2-x,-z
+-z,1/2-y,1/2-x
+1/2-z,-y,1/2-x
+1/2-z,1/2-y,-x
+-x,1/2+y,1/2+z
+1/2-x,y,1/2+z
+1/2-x,1/2+y,z
+-y,1/2+z,1/2+x
+1/2-y,z,1/2+x
+1/2-y,1/2+z,x
+-z,1/2+x,1/2+y
+1/2-z,x,1/2+y
+1/2-z,1/2+x,y
+-x,1/2+z,1/2+y
+1/2-x,z,1/2+y
+1/2-x,1/2+z,y
+-y,1/2+x,1/2+z
+1/2-y,x,1/2+z
+1/2-y,1/2+x,z
+-z,1/2+y,1/2+x
+1/2-z,y,1/2+x
+1/2-z,1/2+y,x
+x,1/2-y,1/2+z
+1/2+x,-y,1/2+z
+1/2+x,1/2-y,z
+y,1/2-z,1/2+x
+1/2+y,-z,1/2+x
+1/2+y,1/2-z,x
+z,1/2-x,1/2+y
+1/2+z,-x,1/2+y
+1/2+z,1/2-x,y
+x,1/2-z,1/2+y
+1/2+x,-z,1/2+y
+1/2+x,1/2-z,y
+y,1/2-x,1/2+z
+1/2+y,-x,1/2+z
+1/2+y,1/2-x,z
+z,1/2-y,1/2+x
+1/2+z,-y,1/2+x
+1/2+z,1/2-y,x
+x,1/2+y,1/2-z
+1/2+x,y,1/2-z
+1/2+x,1/2+y,-z
+y,1/2+z,1/2-x
+1/2+y,z,1/2-x
+1/2+y,1/2+z,-x
+z,1/2+x,1/2-y
+1/2+z,x,1/2-y
+1/2+z,1/2+x,-y
+x,1/2+z,1/2-y
+1/2+x,z,1/2-y
+1/2+x,1/2+z,-y
+y,1/2+x,1/2-z
+1/2+y,x,1/2-z
+1/2+y,1/2+x,-z
+z,1/2+y,1/2-x
+1/2+z,y,1/2-x
+1/2+z,1/2+y,-x
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+_atom_site_calc_flag
+Li1 Li1+ 4 a 0. 0. 0. 1. 0 d
+Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Li1+ 1.000
+Cl1- -1.000
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore'
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/nitrides/TiN-Osbornite.cif
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/nitrides/TiN-Osbornite.cif
---
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/nitrides/TiN-Osbornite.cif
1970-01-01 01:00:00.000000000 +0100
+++
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/nitrides/TiN-Osbornite.cif
2021-10-07 23:16:24.000000000 +0200
@@ -0,0 +1,258 @@
+#------------------------------------------------------------------------------
+#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
+#$Revision: 130149 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011099.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/
+#
+# All data on this site have been placed in the public domain by the
+# contributors.
+#
+data_1011099
+loop_
+_publ_author_name
+'Brager, A'
+_publ_section_title
+;
+An X-ray examination of titanium nitride III
+;
+_journal_coden_ASTM ACPYAR
+_journal_name_full 'Acta Physicochimica (USSR)'
+_journal_page_first 617
+_journal_page_last 632
+_journal_volume 9
+_journal_year 1939
+_chemical_compound_source 'synthetic at 3273 K'
+_chemical_formula_structural 'Ti N'
+_chemical_formula_sum 'N Ti'
+_chemical_name_mineral Osbornite
+_chemical_name_systematic 'Titanium(III) nitride'
+_space_group_IT_number 225
+_symmetry_cell_setting cubic
+_symmetry_Int_Tables_number 225
+_symmetry_space_group_name_Hall '-F 4 2 3'
+_symmetry_space_group_name_H-M 'F m -3 m'
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_formula_units_Z 4
+_cell_length_a 4.244
+_cell_length_b 4.244
+_cell_length_c 4.244
+_cell_volume 76.4
+_exptl_crystal_density_meas 5.1
+_cod_database_code 1011099
+loop_
+_symmetry_equiv_pos_as_xyz
+x,y,z
+y,z,x
+z,x,y
+x,z,y
+y,x,z
+z,y,x
+x,-y,-z
+y,-z,-x
+z,-x,-y
+x,-z,-y
+y,-x,-z
+z,-y,-x
+-x,y,-z
+-y,z,-x
+-z,x,-y
+-x,z,-y
+-y,x,-z
+-z,y,-x
+-x,-y,z
+-y,-z,x
+-z,-x,y
+-x,-z,y
+-y,-x,z
+-z,-y,x
+-x,-y,-z
+-y,-z,-x
+-z,-x,-y
+-x,-z,-y
+-y,-x,-z
+-z,-y,-x
+-x,y,z
+-y,z,x
+-z,x,y
+-x,z,y
+-y,x,z
+-z,y,x
+x,-y,z
+y,-z,x
+z,-x,y
+x,-z,y
+y,-x,z
+z,-y,x
+x,y,-z
+y,z,-x
+z,x,-y
+x,z,-y
+y,x,-z
+z,y,-x
+x,1/2+y,1/2+z
+1/2+x,y,1/2+z
+1/2+x,1/2+y,z
+y,1/2+z,1/2+x
+1/2+y,z,1/2+x
+1/2+y,1/2+z,x
+z,1/2+x,1/2+y
+1/2+z,x,1/2+y
+1/2+z,1/2+x,y
+x,1/2+z,1/2+y
+1/2+x,z,1/2+y
+1/2+x,1/2+z,y
+y,1/2+x,1/2+z
+1/2+y,x,1/2+z
+1/2+y,1/2+x,z
+z,1/2+y,1/2+x
+1/2+z,y,1/2+x
+1/2+z,1/2+y,x
+x,1/2-y,1/2-z
+1/2+x,-y,1/2-z
+1/2+x,1/2-y,-z
+y,1/2-z,1/2-x
+1/2+y,-z,1/2-x
+1/2+y,1/2-z,-x
+z,1/2-x,1/2-y
+1/2+z,-x,1/2-y
+1/2+z,1/2-x,-y
+x,1/2-z,1/2-y
+1/2+x,-z,1/2-y
+1/2+x,1/2-z,-y
+y,1/2-x,1/2-z
+1/2+y,-x,1/2-z
+1/2+y,1/2-x,-z
+z,1/2-y,1/2-x
+1/2+z,-y,1/2-x
+1/2+z,1/2-y,-x
+-x,1/2+y,1/2-z
+1/2-x,y,1/2-z
+1/2-x,1/2+y,-z
+-y,1/2+z,1/2-x
+1/2-y,z,1/2-x
+1/2-y,1/2+z,-x
+-z,1/2+x,1/2-y
+1/2-z,x,1/2-y
+1/2-z,1/2+x,-y
+-x,1/2+z,1/2-y
+1/2-x,z,1/2-y
+1/2-x,1/2+z,-y
+-y,1/2+x,1/2-z
+1/2-y,x,1/2-z
+1/2-y,1/2+x,-z
+-z,1/2+y,1/2-x
+1/2-z,y,1/2-x
+1/2-z,1/2+y,-x
+-x,1/2-y,1/2+z
+1/2-x,-y,1/2+z
+1/2-x,1/2-y,z
+-y,1/2-z,1/2+x
+1/2-y,-z,1/2+x
+1/2-y,1/2-z,x
+-z,1/2-x,1/2+y
+1/2-z,-x,1/2+y
+1/2-z,1/2-x,y
+-x,1/2-z,1/2+y
+1/2-x,-z,1/2+y
+1/2-x,1/2-z,y
+-y,1/2-x,1/2+z
+1/2-y,-x,1/2+z
+1/2-y,1/2-x,z
+-z,1/2-y,1/2+x
+1/2-z,-y,1/2+x
+1/2-z,1/2-y,x
+-x,1/2-y,1/2-z
+1/2-x,-y,1/2-z
+1/2-x,1/2-y,-z
+-y,1/2-z,1/2-x
+1/2-y,-z,1/2-x
+1/2-y,1/2-z,-x
+-z,1/2-x,1/2-y
+1/2-z,-x,1/2-y
+1/2-z,1/2-x,-y
+-x,1/2-z,1/2-y
+1/2-x,-z,1/2-y
+1/2-x,1/2-z,-y
+-y,1/2-x,1/2-z
+1/2-y,-x,1/2-z
+1/2-y,1/2-x,-z
+-z,1/2-y,1/2-x
+1/2-z,-y,1/2-x
+1/2-z,1/2-y,-x
+-x,1/2+y,1/2+z
+1/2-x,y,1/2+z
+1/2-x,1/2+y,z
+-y,1/2+z,1/2+x
+1/2-y,z,1/2+x
+1/2-y,1/2+z,x
+-z,1/2+x,1/2+y
+1/2-z,x,1/2+y
+1/2-z,1/2+x,y
+-x,1/2+z,1/2+y
+1/2-x,z,1/2+y
+1/2-x,1/2+z,y
+-y,1/2+x,1/2+z
+1/2-y,x,1/2+z
+1/2-y,1/2+x,z
+-z,1/2+y,1/2+x
+1/2-z,y,1/2+x
+1/2-z,1/2+y,x
+x,1/2-y,1/2+z
+1/2+x,-y,1/2+z
+1/2+x,1/2-y,z
+y,1/2-z,1/2+x
+1/2+y,-z,1/2+x
+1/2+y,1/2-z,x
+z,1/2-x,1/2+y
+1/2+z,-x,1/2+y
+1/2+z,1/2-x,y
+x,1/2-z,1/2+y
+1/2+x,-z,1/2+y
+1/2+x,1/2-z,y
+y,1/2-x,1/2+z
+1/2+y,-x,1/2+z
+1/2+y,1/2-x,z
+z,1/2-y,1/2+x
+1/2+z,-y,1/2+x
+1/2+z,1/2-y,x
+x,1/2+y,1/2-z
+1/2+x,y,1/2-z
+1/2+x,1/2+y,-z
+y,1/2+z,1/2-x
+1/2+y,z,1/2-x
+1/2+y,1/2+z,-x
+z,1/2+x,1/2-y
+1/2+z,x,1/2-y
+1/2+z,1/2+x,-y
+x,1/2+z,1/2-y
+1/2+x,z,1/2-y
+1/2+x,1/2+z,-y
+y,1/2+x,1/2-z
+1/2+y,x,1/2-z
+1/2+y,1/2+x,-z
+z,1/2+y,1/2-x
+1/2+z,y,1/2-x
+1/2+z,1/2+y,-x
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+_atom_site_calc_flag
+Ti1 Ti3+ 4 a 0. 0. 0. 1. 0 d
+N1 N3- 4 b 0.5 0.5 0.5 1. 0 d
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Ti3+ 3.000
+N3- -3.000
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore'
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/sulfates/H4SO5.cif
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/sulfates/H4SO5.cif
--- old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/sulfates/H4SO5.cif
1970-01-01 01:00:00.000000000 +0100
+++ new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/sulfates/H4SO5.cif
2021-10-07 23:16:24.000000000 +0200
@@ -0,0 +1,205 @@
+#------------------------------------------------------------------------------
+#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
+#$Revision: 201955 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/56/2005681.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/. The original data for this entry
+# were provided by IUCr Journals, http://journals.iucr.org/.
+#
+# The file may be used within the scientific community so long as
+# proper attribution is given to the journal article from which the
+# data were obtained.
+#
+data_2005681
+loop_
+_publ_author_name
+'Kemnitz, E.'
+'Werner, C.'
+'Trojanov, S.'
+_publ_section_title
+;
+ Reinvestigation of Crystalline Sulfuric Acid and Oxonium
+ Hydrogensulfate
+;
+_journal_issue 11
+_journal_name_full 'Acta Crystallographica Section C'
+_journal_page_first 2665
+_journal_page_last 2668
+_journal_paper_doi 10.1107/S0108270196006749
+_journal_volume 52
+_journal_year 1996
+_chemical_formula_iupac '(H3 O)(H S O4)'
+_chemical_formula_structural '(H3 O)(H S O4)'
+_chemical_formula_sum 'H4 O5 S'
+_chemical_formula_weight 116.09
+_chemical_melting_point 8.5
+_chemical_name_common 'sulfuric acid monohydrate'
+_chemical_name_systematic 'oxonium hydrogen sulfate'
+_space_group_IT_number 14
+_symmetry_cell_setting monoclinic
+_symmetry_space_group_name_Hall '-P 2ybc'
+_symmetry_space_group_name_H-M 'P 1 21/c 1'
+_audit_creation_method SHELXL
+_cell_angle_alpha 90.
+_cell_angle_beta 106.18(3)
+_cell_angle_gamma 90.
+_cell_formula_units_Z 4
+_cell_length_a 7.0770(10)
+_cell_length_b 6.9550(10)
+_cell_length_c 8.150(2)
+_cell_measurement_reflns_used 24
+_cell_measurement_temperature 160(2)
+_cell_measurement_theta_max 12.5
+_cell_measurement_theta_min 9
+_cell_volume 385.26(14)
+_computing_structure_refinement SHELXL-93
+_computing_structure_solution 'SHELXS-86 (Sheldrick, 1985)'
+_diffrn_ambient_temperature 160(2)
+_diffrn_measurement_device 'Stoe-STADI four-circle'
+_diffrn_measurement_method \q-2\q
+_diffrn_radiation_monochromator graphite
+_diffrn_radiation_source 'fine-focus sealed tube'
+_diffrn_radiation_type MoK\a
+_diffrn_radiation_wavelength 0.71073
+_diffrn_reflns_av_R_equivalents 0.0000
+_diffrn_reflns_av_sigmaI/netI 0.0091
+_diffrn_reflns_limit_h_max 12
+_diffrn_reflns_limit_h_min -12
+_diffrn_reflns_limit_k_max 12
+_diffrn_reflns_limit_k_min 0
+_diffrn_reflns_limit_l_max 14
+_diffrn_reflns_limit_l_min 0
+_diffrn_reflns_number 2384
+_diffrn_reflns_theta_max 40
+_diffrn_reflns_theta_min 3.00
+_diffrn_standards_decay_% 6.2
+_diffrn_standards_interval_time 150
+_diffrn_standards_number 3
+_exptl_absorpt_coefficient_mu 0.724
+_exptl_absorpt_correction_type none
+_exptl_crystal_colour colourless
+_exptl_crystal_density_diffrn 2.002
+_exptl_crystal_density_method 'not measured'
+_exptl_crystal_description Irregular
+_exptl_crystal_F_000 240
+_exptl_crystal_size_max 1.0
+_exptl_crystal_size_mid 0.8
+_exptl_crystal_size_min 0.5
+_refine_diff_density_max 1.097
+_refine_diff_density_min -1.248
+_refine_ls_extinction_coef 3.25(9)
+_refine_ls_extinction_method SHELXL93
+_refine_ls_goodness_of_fit_all 1.126
+_refine_ls_goodness_of_fit_obs 1.145
+_refine_ls_hydrogen_treatment 'refall isotropically'
+_refine_ls_matrix_type full
+_refine_ls_number_parameters 72
+_refine_ls_number_reflns 2364
+_refine_ls_number_restraints 0
+_refine_ls_restrained_S_all 1.394
+_refine_ls_restrained_S_obs 1.145
+_refine_ls_R_factor_all 0.0374
+_refine_ls_R_factor_obs 0.0332
+_refine_ls_shift/esd_max 0.073
+_refine_ls_shift/esd_mean 0.012
+_refine_ls_structure_factor_coef Fsqd
+_refine_ls_weighting_scheme
+;
+calc w = 1/[\s^2^(F~o~^2^) + (0.0604P)^2^ + 0.0491P]
+where P = (F~o~^2^ + 2F~c~^2^)/3
+;
+_refine_ls_wR_factor_all 0.1075
+_refine_ls_wR_factor_obs 0.0858
+_reflns_number_observed 2224
+_reflns_number_total 2384
+_reflns_observed_criterion >2sigma(I)
+_cod_data_source_file sk1004.cif
+_cod_data_source_block II
+_cod_original_cell_volume 385.26(12)
+_cod_original_sg_symbol_H-M 'P 21/c'
+_cod_database_code 2005681
+loop_
+_symmetry_equiv_pos_as_xyz
+'x, y, z'
+'-x, y+1/2, -z+1/2'
+'-x, -y, -z'
+'x, -y-1/2, z-1/2'
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+S1 0.01426(10) 0.00903(9) 0.00854(9) -0.00009(4) 0.00126(5) 0.00023(3)
+O1 0.0219(2) 0.0125(2) 0.0088(2) -0.00061(15) 0.00135(14) 0.00179(13)
+O2 0.0188(2) 0.0113(2) 0.0185(2) 0.0032(2) 0.0009(2) -0.0023(2)
+O3 0.0216(2) 0.0147(2) 0.0114(2) -0.0005(2) 0.00259(14) -0.00453(14)
+O4 0.0162(2) 0.0221(3) 0.0164(2) -0.0030(2) 0.0022(2) 0.0068(2)
+O5 0.0181(2) 0.0122(2) 0.0153(2) -0.00073(15) 0.0017(2) 0.00349(15)
+loop_
+_atom_site_label
+_atom_site_occupancy
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_thermal_displace_type
+_atom_site_calc_flag
+_atom_site_type_symbol
+S1 1 0.75032(2) 0.15816(2) 0.04183(2) 0.01100(8) Uani d S
+O1 1 0.82689(8) 0.06899(8) 0.21041(6) 0.01500(10) Uani d O
+O2 1 0.61382(8) 0.31432(8) 0.04153(8) 0.01707(11) Uani d O
+O3 1 0.66823(8) 0.01651(8) -0.08874(6) 0.01629(11) Uani d O
+O4 1 0.93770(8) 0.24719(9) 0.00759(7) 0.01874(12) Uani d O
+O5 1 0.72575(8) 0.69970(8) 0.17478(7) 0.01579(11) Uani d O
+H2 1 0.6083(27) 0.7074(31) 0.1053(28) 0.036(5) Uiso d H
+H1 1 0.8975(25) 0.3144(25) -0.0780(24) 0.024(4) Uiso d H
+H3 1 0.7124(26) 0.6254(32) 0.2663(24) 0.034(5) Uiso d H
+H4 1 0.7562(25) 0.8179(28) 0.1927(24) 0.028(4) Uiso d H
+loop_
+_atom_type_symbol
+_atom_type_description
+_atom_type_scat_dispersion_real
+_atom_type_scat_dispersion_imag
+_atom_type_scat_source
+O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+loop_
+_geom_angle_atom_site_label_1
+_geom_angle_atom_site_label_2
+_geom_angle_atom_site_label_3
+_geom_angle
+_geom_angle_publ_flag
+O3 S1 O2 112.14(4) no
+O3 S1 O1 111.63(4) no
+O2 S1 O1 112.93(4) no
+O3 S1 O4 109.03(4) no
+O2 S1 O4 107.54(4) no
+O1 S1 O4 103.02(4) no
+S1 O4 H1 105.5(13) no
+H2 O5 H3 105.3(18) no
+H2 O5 H4 101.7(17) no
+H3 O5 H4 118.3(18) no
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_publ_flag
+S1 O3 1.4478(6) no
+S1 O2 1.4531(6) no
+S1 O1 1.4666(6) no
+S1 O4 1.5576(6) no
+O4 H1 0.82(2) no
+O5 H2 0.87(2) no
+O5 H3 0.93(2) no
+O5 H4 0.85(2) no
+loop_
+_cod_related_entry_id
+_cod_related_entry_database
+_cod_related_entry_code
+1 ChemSpider 10662067
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore'
old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/sulfates/Na2SO4.cif
new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/sulfates/Na2SO4.cif
--- old/crystals-c3e2468fa42360499f0e73d215bddfe2245258aa/sulfates/Na2SO4.cif
1970-01-01 01:00:00.000000000 +0100
+++ new/crystals-4b39c77ec1043cfb7a73e7b5dd51e24d36a95c44/sulfates/Na2SO4.cif
2021-10-07 23:16:24.000000000 +0200
@@ -0,0 +1,72 @@
+#------------------------------------------------------------------------------
+#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
+#$Revision: 130149 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010522.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/
+#
+# All data on this site have been placed in the public domain by the
+# contributors.
+#
+data_1010522
+loop_
+_publ_author_name
+'Frevel, L K'
+_publ_section_title 'The Crystal Structure of Sodium Sulfate III'
+_journal_coden_ASTM JCPSA6
+_journal_name_full 'Journal of Chemical Physics'
+_journal_page_first 290
+_journal_page_last 290
+_journal_volume 8
+_journal_year 1940
+_chemical_formula_structural 'Na2 S O4'
+_chemical_formula_sum 'Na2 O4 S'
+_chemical_name_systematic 'Sodium sulfate - III'
+_space_group_IT_number 52
+_symmetry_cell_setting orthorhombic
+_symmetry_Int_Tables_number 52
+_symmetry_space_group_name_Hall '-P 2n 2b'
+_symmetry_space_group_name_H-M 'P b n n'
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_formula_units_Z 4
+_cell_length_a 5.59(2)
+_cell_length_b 8.93(2)
+_cell_length_c 6.98(2)
+_cell_volume 348.4
+_cod_database_code 1010522
+loop_
+_symmetry_equiv_pos_as_xyz
+x,y,z
+x,1/2-y,-z
+1/2-x,y,1/2-z
+1/2-x,1/2-y,1/2+z
+-x,-y,-z
+-x,1/2+y,z
+1/2+x,-y,1/2+z
+1/2+x,1/2+y,1/2-z
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+_atom_site_calc_flag
+S1 S6+ 4 d 0.25 0.097(1) 0.25 1. 0 d
+Na1 Na1+ 4 d 0.25 0.435(10) 0.25 1. 0 d
+Na2 Na1+ 4 c -0.25 0.25 0. 1. 0 d
+O1 O2- 8 e 0.030(2) 0.197(3) 0.25 1. 0 d
+O2 O2- 8 e 0.25 0. 0.072(2) 1. 0 d
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+S6+ 6.000
+Na1+ 1.000
+O2- -2.000
