#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544638.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544638
loop_
_publ_author_name
'Jinnouchi, S.'
'Yoshiasa, A.'
'Sugiyama, K.'
'Shimura, R.'
'Arima, H.'
'Momma, K.'
'Miyawaki, R.'
_publ_section_title
;
 Crystal structure refinements of legrandite, adamite, and paradamite: The
 complex structure and characteristic hydrogen bonding network of
 legrandite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              35
_journal_page_last               43
_journal_volume                  111
_journal_year                    2016
_chemical_compound_source        'Ojuela Mine, Mapimi, Durango, Mexico'
_chemical_formula_sum            'As H3 O6 Zn2'
_chemical_name_common            Zn2AsO4(OH)*H2O
_chemical_name_mineral           legrandite
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.490(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8014(11)
_cell_length_b                   7.9390(3)
_cell_length_c                   10.2262(5)
_cell_volume                     1006.23(11)
_database_code_amcsd             0020671
_exptl_crystal_density_diffrn    4.023
_cod_data_source_file            legrandite.cif
_cod_data_source_block           legrandite
_cod_database_code               1544638
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Zn1 1.0 0.40317(3) 0.04960(4) 0.38958(4) Uiso 0.011074 Zn
Zn2 1.0 0.25262(3) 0.33093(4) 0.46221(4) Uiso 0.010307 Zn
Zn3 1.0 0.36183(3) 0.80584(4) 0.12768(4) Uiso 0.012544 Zn
Zn4 1.0 0.01007(3) 0.24144(5) 0.44052(4) Uiso 0.012915 Zn
As1 1.0 0.14944(2) 0.05500(4) 0.21963(3) Uiso 0.007832 As
As2 1.0 0.38527(2) 0.42177(3) 0.21403(3) Uiso 0.007614 As
O1 1.0 0.26823(17) 0.9528(4) 0.2613(2) Uiso 0.012068 O
O2 1.0 0.1388(17) 0.1603(4) 0.0732(2) Uiso 0.011578 O
O3 1.0 0.13297(17) 0.1896(4) 0.3416(2) Uiso 0.012569 O
O4 1.0 0.04883(18) 0.9129(4) 0.2019(2) Uiso 0.013631 O
O5 1.0 0.47905(17) 0.9522(4) 0.2404(2) Uiso 0.013628 O
O6 1.0 0.35349(18) 0.3421(4) 0.0568(2) Uiso 0.014207 O
O7 1.0 0.34567(17) 0.2897(4) 0.3198(2) Uiso 0.012051 O
O8 1.0 0.3200(2) 0.6056(4) 0.2179(2) Uiso 0.015320 O
O9 1.0 0.0881(2) 0.7337(4) 0.4346(4) Uiso 0.022078 O
O10 1.0 0.55428(18) 0.1626(4) 0.4850(2) Uiso 0.012080 O
O11 1.0 0.27318(18) 0.5763(4) 0.4694(2) Uiso 0.012183 O
O12 1.0 0.0793(2) 0.5315(4) 0.1403(4) Uiso 0.023604 O
H91 1.0 0.144(4) 0.68(6) 0.446(5) Uiso 0.033000 H
H92 1.0 0.070(4) 0.783(5) 0.365(3) Uiso 0.033000 H
H101 1.0 0.531(3) 0.231(4) 0.527(4) Uiso 0.018000 H
H111 1.0 0.287(3) 0.612(5) 0.403(2) Uiso 0.018000 H
H121 1.0 0.1432(10) 0.545(6) 0.158(5) Uiso 0.035000 H
H122 1.0 0.059(4) 0.481(6) 0.208(5) Uiso 0.035000 H
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020671
