#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/76/9007685.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_9007685
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
 Note: polymorph of xanthiosite
;
_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_formula_structural     Ni3(AsO4)2
_chemical_formula_sum            'As2 Ni3 O8'
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.943
_cell_length_b                   11.263
_cell_length_c                   8.164
_cell_formula_units_Z            4
_cell_volume                     546.466
_exptl_crystal_density_diffrn    5.517
_cod_original_sg_symbol_H-M      'C m c a'
_cod_original_formula_sum        'Ni3 As2 O8'
_cod_database_code               9007685
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2-z
1/2+x,+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2-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
Ni1 0.00830 0.00410 0.00710 0.00000 0.00000 -0.00070
Ni2 0.00830 0.00420 0.00650 0.00000 -0.00010 0.00000
As 0.00740 0.00190 0.00490 0.00000 0.00000 0.00010
O1 0.01300 0.00300 0.00900 0.00000 0.00000 0.00400
O2 0.00900 0.00300 0.00800 0.00000 0.00000 0.00100
O3 0.01000 0.00900 0.00400 -0.00100 0.00200 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni1 0.00000 0.00000 0.00000 0.00650
Ni2 0.25000 0.13350 0.25000 0.00630
As 0.00000 0.37586 0.11627 0.00470
O1 0.00000 0.25280 0.23330 0.00800
O2 0.00000 -0.00260 0.25020 0.00700
O3 0.26470 0.12060 -0.00070 0.00700
_database_code_amcsd 0009847
