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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007428.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_9007428
loop_
_publ_author_name
'Megaw, H. D.'
_publ_section_title
;
 The structure of afwillite, Ca3(SiO3OH)2*2H2O
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              477
_journal_page_last               491
_journal_paper_doi               10.1107/S0365110X52001404
_journal_volume                  5
_journal_year                    1952
_chemical_compound_source        'Scawt Hill, Northern Ireland'
_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                 134.80
_cell_angle_gamma                90
_cell_length_a                   16.27
_cell_length_b                   5.632
_cell_length_c                   13.23
_cell_volume                     860.212
_database_code_amcsd             0009147
_exptl_crystal_density_diffrn    2.644
_cod_original_cell_volume        860.213
_cod_original_formula_sum        'Ca3 Si2 O10 H6'
_cod_database_code               9007428
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
Ca1 0.19680 0.03480 0.29200 0.01773
Ca2 0.80120 0.04850 0.20930 0.01773
Ca3 0.50370 0.03620 0.02880 0.01773
Si1 0.11750 0.04420 0.00070 0.01773
Si2 0.86920 0.97530 0.99820 0.01773
O1 0.99180 0.91520 0.34100 0.01773
O-H2 0.99920 0.90450 0.15380 0.01773
O3 0.78370 0.96950 0.02070 0.01773
O-H4 0.21580 0.05450 0.98880 0.01773
O5 0.33120 0.73520 0.39050 0.01773
O6 0.36300 0.28200 0.43330 0.01773
O7 0.14730 0.26670 0.09830 0.01773
O8 0.13180 0.81250 0.07780 0.01773
Wat9 0.56300 0.97950 0.25830 0.01773
Wat10 0.41200 0.96930 0.26470 0.01773
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009147