#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007611.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_9007611
loop_
_publ_author_name
'Malik, K. M. A.'
'Jeffery, J. W.'
_publ_section_title
;
 A re-investigation of the structure of afwillite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              475
_journal_page_last               480
_journal_paper_doi               10.1107/S0567740876003270
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'Ca3 H6 O10 Si2'
_chemical_name_mineral           Afwillite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 134.898
_cell_angle_gamma                90
_cell_length_a                   16.278
_cell_length_b                   5.6321
_cell_length_c                   13.236
_cell_formula_units_Z            4
_cell_volume                     859.577
_database_code_amcsd             0009551
_exptl_crystal_density_diffrn    2.646
_cod_original_formula_sum        'Ca3 Si2 O10 H6'
_cod_database_code               9007611
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+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_U_iso_or_equiv
Cal 0.19680 0.03703 0.29200 ?
Ca2 0.80171 0.04990 0.21213 ?
Ca3 0.50392 0.02829 0.03131 ?
Si1 0.11768 0.05129 0.00184 ?
Si2 0.86923 0.98073 0.00188 ?
O1 0.99020 0.90943 0.34297 ?
O2 0.00197 0.90887 0.15827 ?
O3 0.78272 0.97821 0.02343 ?
O4 0.21228 0.05467 0.98665 ?
O5 0.33680 0.73414 0.39691 ?
O6 0.36651 0.26997 0.44054 ?
O7 0.15230 0.27093 0.10640 ?
O8 0.13667 0.80824 0.08125 ?
O9 0.59284 0.89321 0.26963 ?
O10 0.41837 0.96957 0.26654 ?
H21 0.49600 0.41500 0.24300 0.10000
H43 0.22800 0.24000 0.00000 0.10000
H93 0.15000 0.45000 0.37500 0.14000
H910 0.03000 0.36000 0.27000 0.14000
H101 0.43000 0.10500 0.31200 0.19000
H104 0.34600 0.97500 0.16400 0.19000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009551
