#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007684.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_9007684
loop_
_publ_author_name
'Barbier, J.'
'Frampton, C.'
_publ_section_title
;
 Structures of orthorhombic and monoclinic Ni3(AsO4)2
 Note: AnisoU's taken from ICSD
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              457
_journal_page_last               462
_journal_paper_doi               10.1107/S0108768191002987
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Ni3 O8'
_chemical_name_mineral           Xanthiosite
_space_group_IT_number           14
_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                 92.95
_cell_angle_gamma                90
_cell_length_a                   5.764
_cell_length_b                   9.559
_cell_length_c                   10.194
_cell_formula_units_Z            4
_cell_volume                     560.925
_database_code_amcsd             0009846
_exptl_crystal_density_diffrn    5.375
_cod_original_formula_sum        'Ni3 As2 O8'
_cod_database_code               9007684
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
Ni1 -0.11623 0.13508 -0.46619 0.00550
Ni2 -0.35785 0.13685 -0.21622 0.00540
Ni3 0.35985 0.12278 0.05781 0.00530
As1 0.36612 0.15639 0.38124 0.00430
As2 -0.12618 0.05552 0.20430 0.00400
O1 0.38340 0.22530 0.22910 0.00600
O2 0.60280 0.24370 0.45260 0.00700
O3 0.15560 0.23340 0.46490 0.00500
O4 -0.36660 0.01830 0.61870 0.00800
O5 0.37450 0.48980 0.37710 0.00500
O6 -0.13280 0.23170 0.19330 0.00700
O7 0.11270 -0.00500 0.13300 0.00600
O8 0.11910 0.50750 0.13620 0.00700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009846
