#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/39/9013974.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9013974
loop_
_publ_author_name
'Bonaccorsi, E.'
'Merlino, S.'
_publ_section_title
;
 The crystal of tobermorite 14 A (plombierite) a C­S­H phase
 Locality: Ballycraigy, Northern Ireland
;
_journal_name_full               'Journal of the American Ceramic Society'
_journal_page_first              505
_journal_page_last               512
_journal_paper_doi               10.1111/j.1551-2916.2005.00116.x
_journal_volume                  88
_journal_year                    2005
_chemical_formula_sum            'Ca2.5 H11 O12.5 Si3'
_chemical_name_mineral           Plombierite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'B -2b'
_symmetry_space_group_name_H-M   'B 1 1 b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                123.25
_cell_length_a                   6.735
_cell_length_b                   7.425
_cell_length_c                   27.987
_cell_volume                     1170.430
_exptl_crystal_density_diffrn    2.245
_cod_original_formula_sum        'Ca2.5 Si3 O12.5 H11'
_cod_database_code               9013974
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2+z
x,1/2+y,-z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cal 0.73700 0.42500 0.28520 1.00000 0.02900
Ca3 0.25100 0.42800 0.21470 1.00000 0.02900
Sil 0.75000 0.38600 0.17520 1.00000 0.03600
Si2 0.89500 0.75000 0.10410 1.00000 0.04600
Si3 0.74300 0.96100 0.17510 1.00000 0.03000
O1 0.75200 0.51200 0.12480 1.00000 0.03100
O2 0.76000 0.18900 0.15420 1.00000 0.04200
O3 0.97200 0.55400 0.20700 1.00000 0.02400
O4 0.51800 0.30100 0.20650 1.00000 0.01900
O5 0.88700 0.25000 -0.04820 1.00000 0.08100
O-H6 0.18200 0.88800 0.11750 1.00000 0.06200
Wat6 0.29200 0.44500 0.12960 1.00000 0.05100
O7 0.75900 0.86000 0.12520 1.00000 0.05100
O8 0.50100 0.82400 0.20670 1.00000 0.01900
O9 0.98200 0.03300 0.20690 1.00000 0.05200
Wat1 -0.05000 0.76900 -0.05600 1.00000 0.10000
Wat2 0.46100 0.78700 -0.00300 1.00000 0.07000
Wat3 0.29700 0.21200 0.00300 1.00000 0.08000
Ca2 0.87900 0.99400 0.00190 1.00000 0.07000
Wat4 0.73300 0.42900 0.00000 1.00000 0.07000
