#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/73/9017370.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_9017370
loop_
_publ_author_name
'Bensch, W.'
'Gunther, J. R.'
_publ_section_title
;
 The crystal structure of beta-zinc selenite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              291
_journal_page_last               295
_journal_volume                  174
_journal_year                    1986
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O3 Se Zn'
_chemical_name_mineral           Zincomenite
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.188
_cell_length_b                   6.225
_cell_length_c                   11.976
_cell_volume                     535.870
_database_code_amcsd             0020210
_exptl_crystal_density_diffrn    4.768
_cod_data_source_file            inputs/fixed/downloads/13/13053.cif
_cod_data_source_block           13053
_cod_original_formula_sum        'Zn Se O3'
_cod_database_code               9017370
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-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 0.01400 0.00900 0.00800 0.00200 -0.00100 0.00100
Se 0.01000 0.00600 0.00700 0.00000 -0.00100 0.00000
O1 0.01200 0.01100 0.01300 -0.00400 -0.00200 0.00100
O2 0.02700 0.00600 0.00900 -0.00400 0.00300 -0.00300
O3 0.01800 0.00800 0.01100 0.00000 0.00000 0.00300
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn 0.60740 0.36480 0.59570 0.01000
Se 0.54450 0.38820 0.85750 0.00800
O1 0.65180 0.01540 0.59320 0.01200
O2 0.53110 0.33980 0.43450 0.01400
O3 0.46570 0.29800 0.73400 0.01200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020210
