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#$Date: 2023-04-01 19:22:50 +0300 (Sat, 01 Apr 2023) $
#$Revision: 282180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000094.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_9000094
loop_
_publ_author_name
'Prewitt, C. T.'
'Buerger, M. J.'
_publ_section_title
;
 The crystal structure of cahnite, Ca2BAsO4(OH)4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1077
_journal_page_last               1085
_journal_volume                  46
_journal_year                    1961
_chemical_compound_source        'Franklin, New Jersey, USA'
_chemical_formula_sum            'As B Ca2 H4 O8'
_chemical_name_mineral           Cahnite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.11
_cell_length_b                   7.11
_cell_length_c                   6.20
_cell_volume                     313.423
_cell_formula_units_Z            2
_database_code_amcsd             0000097
_exptl_crystal_density_diffrn    3.157
_cod_database_code               9000094
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
As 0.00000 0.00000 0.00000 0
B 0.00000 0.50000 0.25000 0
Ca1 0.00000 0.00000 0.50000 0
Ca2 0.00000 0.50000 0.75000 0
O1 0.17800 0.05400 0.16700 0
O-H2 0.16000 0.44400 0.11400 1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000097
2 Wikidata Q3649812
3 Wikipedia Cahnite