#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000698.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_9000698
loop_
_publ_author_name
'Hill, R. J.'
_publ_section_title
;
 The crystal structure of kottigite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              376
_journal_page_last               382
_journal_volume                  64
_journal_year                    1979
_chemical_compound_source        'Schneeberg, Germany'
_chemical_formula_sum            'As2 H16 O16 Zn3'
_chemical_name_mineral           Kottigite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.21
_cell_angle_gamma                90
_cell_length_a                   10.241
_cell_length_b                   13.405
_cell_length_c                   4.757
_cell_formula_units_Z            2
_cell_volume                     630.168
_database_code_amcsd             0000711
_exptl_crystal_density_diffrn    3.258
_cod_original_formula_sum        'Zn3 As2 O16 H16'
_cod_database_code               9000698
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn1 0.00000 0.00000 0.00000 ?
Zn2 0.00000 0.38521 0.00000 ?
As 0.31541 0.00000 0.37440 ?
O1 0.14980 0.00000 0.37540 ?
O2 0.40490 0.00000 0.72260 ?
O3 0.34320 0.10660 0.21350 ?
O4 0.09750 0.11440 0.80810 ?
O5 0.40000 0.22620 0.71790 ?
H41 0.38400 0.42500 0.36400 0.02660
H43 0.34000 0.37100 0.11900 0.05066
H53 0.12100 0.30500 0.43600 0.02153
H54 0.04400 0.23600 0.28900 0.00380
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000711
