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#$Date: 2018-07-22 04:11:30 +0200 (Sun, 22 Jul 2018) $
#$Revision: 209181 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/67/1536749.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_1536749
loop_
_publ_author_name
'Klevtsova, R.F.'
'Borisov, S.V.'
'Bliznyuk, N.A.'
'Glinskaya, L.A.'
'Klevtsov, P.V.'
_publ_section_title
;
 Crystal structures of double molybdates Na4Cu(MoO4)3 and Na2Ni(MoO4)2 -
 new members of the alluodite family
;
_journal_name_full
'Zhurnal Strukturnoi Khimii (Issue-No. from 1981)'
_journal_page_first              127
_journal_page_last               136
_journal_volume                  32
_journal_year                    1991
_chemical_formula_sum            'Mo2 Na1.9 Ni1.05 O8'
_chemical_name_systematic        'Na1.9 Ni1.05 (Mo O4)2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-A 2ya'
_space_group_name_H-M_alt        'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.85
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   7.086
_cell_length_b                   13.348
_cell_length_c                   12.613
_cell_volume                     1107.285
_citation_journal_id_ASTM        ZSTKAI
_cod_data_source_file            Klevtsova_ZSTKAI_1991_1235.cif
_cod_data_source_block           Mo2Na1.9Ni1.05O8
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-23
;
_cod_database_code               1536749
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x,y+1/2,z+1/2
6 -x+1/2,y+1/2,-z+1/2
7 -x,-y+1/2,-z+1/2
8 x-1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na1 Na+1 0.25 0.2357 0 0.93 0.0
O6 O-2 0.889 0.6709 0.1728 1 0.0
O4 O-2 0.103 0.4924 0.1646 1 0.0
O5 O-2 0.181 0.5867 0.3782 1 0.0
O2 O-2 0.248 0.8661 0.1085 1 0.0
Na3 Na+1 0.25 0.5089 0 0.42 0.0
Mo2 Mo+6 0.1234 0.6082 0.2333 1 0.0
Na4 Na+1 0.3775 0.8372 0.287 0.25 0.0
Ni1 Ni+2 0.3775 0.8372 0.287 0.752 0.0
Ni2 Ni+2 0.25 0.2357 0 0.07 0.0
Na2 Na+1 0 0 0 1 0.0
O3 O-2 0.327 0.6816 0.2207 1 0.0
O1 O-2 0.471 0.708 0.0419 1 0.0
Mo1 Mo+6 0.25 0.784 0 1 0.0
