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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/64/2106412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106412
loop_
_publ_author_name
'Ozima, M.'
'Zoltai, T.'
'Sato, S.'
_publ_section_title
;
 The crystal structure of a lithium-nickel molybdate, Li2 Ni2 Mo3 O12 ,
 and the systematics of the structure type
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2175
_journal_page_last               2181
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'Li2 Mo3 Ni2 O12'
_chemical_name_systematic        'Li2 Ni2 (Mo O4)3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.423
_cell_length_b                   17.525
_cell_length_c                   5.074
_cell_volume                     926.832
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Ozima_ACBCAR_1977_569.cif
_cod_data_source_block           Li2Mo3Ni2O12
_cod_original_cell_volume        926.8325
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,z,x)'
_cod_database_code               2106412
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y,-z
-x,-y,-z
x,-y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
-x-1/2,y,z
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
O1 O-2 0.25 0.0065 0.5632 1 0.0
O6 O-2 0.5122 0.0745 0.4207 1 0.0
O7 O-2 0.6148 0.0363 0.9185 1 0.0
Mo1 Mo+6 0.75 0.0565 0.7158 1 0.0
Li2 Li+1 0.4284 0.0265 0.7475 0.269 0.0
O3 O-2 0.6176 0.2048 0.14 1 0.0
Mo2 Mo+6 0.4738 0.1564 0.2211 1 0.0
O2 O-2 0.75 0.1544 0.6358 1 0.0
O5 O-2 0.3866 0.1255 0.9403 1 0.0
O4 O-2 0.3774 0.2135 0.4202 1 0.0
Ni1 Ni+2 0.4284 0.0265 0.7475 0.731 0.0
Li1 Li+1 0.25 0.1951 0.5568 1 0.0
Li3 Li+1 0.75 0.2506 0.3919 0.462 0.0
Ni2 Ni+2 0.75 0.2506 0.3919 0.538 0.0
