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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/18/9001890.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_9001890
loop_
_publ_author_name
'Hoffmann, C.'
'Armbruster, T.'
'Giester, G.'
_publ_section_title
;
 The acentric structure (P3) of bechererite, Zn7Cu(OH)13[SiO(OH)3SO4]
 Note U(1,2) for Zn2, Zn21, and O1 changed to match symmetry constraints.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1014
_journal_page_last               1018
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'H12 O23 S Si Zn8'
_chemical_name_mineral           Bechererite
_space_group_IT_number           143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.319
_cell_length_b                   8.319
_cell_length_c                   7.377
_cell_formula_units_Z            1
_cell_volume                     442.133
_database_code_amcsd             0001950
_exptl_crystal_density_diffrn    3.618
_cod_original_formula_sum        'Zn8 S Si H12 O23'
_cod_database_code               9001890
loop_
_space_group_symop_operation_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn1 0.13260 0.41360 0.99970 ?
Zn11 0.86280 0.57340 0.00070 ?
Zn2 0.00000 0.00000 0.24690 ?
Zn21 0.00000 0.00000 0.75710 ?
S 0.33333 0.66667 0.59020 ?
Si 0.66667 0.33333 0.39260 ?
H4 0.87700 0.24800 0.21200 0.03002
H41 0.05000 0.74800 0.72900 0.03002
H5 0.34700 0.50000 0.24500 0.03002
H51 0.63000 0.58700 0.76400 0.03002
O1 0.33333 0.66667 0.79000 ?
O11 0.66667 0.33333 0.16300 ?
O2 0.17100 0.67560 0.52300 ?
O21 0.85360 0.33400 0.47800 ?
O4 0.94350 0.18670 0.16800 ?
O41 0.05230 0.80450 0.83900 ?
O5 0.37520 0.48260 0.12600 ?
O51 0.62880 0.52840 0.87300 ?
O3 0.05100 0.06000 0.50100 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001950
