#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017164.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_9017164
loop_
_publ_author_name
'Hawthorne, F. C.'
'Abdu, Y. A.'
'Tait, K. T.'
_publ_section_title
;
 Hydrogen bonding in the crystal structure of legrandite: Zn2(AsO4)(OH)(H2O)
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              233
_journal_page_last               241
_journal_volume                  51
_journal_year                    2013
_chemical_compound_source        'Tsumeb mine, Namibia'
_chemical_formula_sum            'As H3 O6 Zn2'
_chemical_name_mineral           Legrandite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.4329
_cell_angle_gamma                90
_cell_length_a                   12.8052
_cell_length_b                   7.9249
_cell_length_c                   10.2173
_cell_formula_units_Z            8
_cell_volume                     1004.128
_database_code_amcsd             0020158
_exptl_crystal_density_diffrn    4.031
_cod_data_source_file            inputs/fixed/downloads/07/07376.cif
_cod_data_source_block           07376
_cod_original_formula_sum        'Zn2 As O6 H3'
_cod_database_code               9017164
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn(1) 0.40327 0.04976 0.38962 0.01127
Zn(2) 0.25255 0.33083 0.46242 0.01033
Zn(3) 0.36202 0.80578 0.12765 0.01284
Zn(4) 0.01007 0.24192 0.44038 0.01313
As(1) 0.14963 0.05491 0.21980 0.00768
As(2) 0.38529 0.42165 0.21410 0.00770
O(1) 0.26801 0.95320 0.26147 0.01270
O(2) 0.13880 0.16020 0.07322 0.01210
O(3) 0.13303 0.18950 0.34154 0.01280
O(4) 0.04897 0.91260 0.20262 0.01320
O(5) 0.47910 0.95130 0.24071 0.01310
O(6) 0.35330 0.34220 0.05675 0.01410
O(7) 0.34595 0.29010 0.31982 0.01200
O(8) 0.32021 0.60620 0.21800 0.01570
O(9) 0.07895 0.53130 0.13960 0.02380
O(10) 0.44584 0.66260 0.01455 0.01180
O(11) 0.27353 0.57670 0.46950 0.01190
O(12) 0.08807 0.73380 0.43460 0.02190
H(1) 0.46100 0.74800 -0.04700 0.05000
H(2) 0.26700 0.62200 0.37900 0.05000
H(3) 0.15760 0.54300 0.16300 0.05000
H(4) 0.05400 0.46800 0.20800 0.05000
H(5) 0.06000 0.77400 0.34170 0.05000
H(6) 0.15000 0.65900 0.44400 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020158
