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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007964.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_9007964
loop_
_publ_author_name
'Weil, M.'
_publ_section_title
;
 ZnHg(AsO4)(OH) with a descloizite-type structure
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i25
_journal_page_last               i27
_journal_paper_doi               10.1107/S1600536804001527
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     ZnHg(AsO4)(OH)
_chemical_formula_sum            'As H Hg O5 Zn'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.6826
_cell_length_b                   6.2459
_cell_length_c                   8.6691
_cell_formula_units_Z            4
_cell_volume                     415.985
_exptl_crystal_density_diffrn    6.737
_cod_original_formula_sum        'Zn Hg As O5 H'
_cod_database_code               9007964
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn 0.01130 0.00770 0.00880 0.00070 -0.00050 0.00040
Hg 0.01543 0.02212 0.00777 0.00000 0.00061 0.00000
As 0.00740 0.00720 0.00620 0.00000 -0.00175 0.00000
O1 0.01480 0.01090 0.01090 0.00000 -0.00290 0.00160
O2 0.01050 0.02300 0.00970 0.00000 -0.00320 0.00000
O3 0.00820 0.00720 0.01700 0.00000 -0.00590 0.00000
O4 0.00330 0.01200 0.01100 0.00000 0.00300 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn 0.00000 0.00000 0.00000 0.00928
Hg 0.39038 0.25000 0.82965 0.01511
As 0.35298 0.25000 0.18336 0.00693
O1 0.36640 0.02450 0.28870 0.01220
O2 0.01410 0.25000 0.45320 0.01420
O3 0.16820 0.25000 0.07680 0.01080
O4 0.36110 0.25000 0.58790 0.00860
H 0.26400 0.25000 0.55600 0.03000
_cod_duplicate_entry 2203142