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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/8/10/36/8103684.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_8103684
loop_
_publ_author_name
'Wiesmann, M.'
'Geselle, M.'
'Weitzel, H.'
'Fuess, H.'
_publ_section_title
;
 Crystal structure of lithium copper molybdate, Li2 Cu2 (Mo O4)3
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              615
_journal_page_last               615
_journal_volume                  209
_journal_year                    1994
_chemical_formula_sum            'Cu2.06 Li1.94 Mo3 O12'
_chemical_name_systematic        'Li1.94 Cu2.06 (Mo O4)3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4796
_cell_length_b                   5.0172
_cell_length_c                   17.479
_cell_volume                     919.015
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Wiesmann_ZEKRDZ_1994_45.cif
_cod_data_source_block           Cu2.06Li1.94Mo3O12
_cod_original_cell_volume        919.0152
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,-x,z)'
_cod_database_code               8103684
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
Li2 Li+1 0.4272 0.7519 0.52594 0.505 0.0
O7 O-2 0.3857 0.427 0.4607 1 0.0
O1 O-2 0.4892 0.9144 0.4256 1 0.0
O3 O-2 0.3875 0.6409 0.2948 1 0.0
O4 O-2 -0.1239 0.9312 0.2889 1 0.0
O6 O-2 0.25 0.13 0.3463 1 0.0
Mo2 Mo+6 0.25 0.2245 0.44246 1 0.0
O5 O-2 0.25 0.955 0.5094 1 0.0
O2 O-2 -0.1165 0.4312 0.3743 1 0.0
Cu1 Cu+1 0.75 0.2068 0.32393 0.28 0.0
Cu3 Cu+1 0.25 0.8887 0.2498 0.79 0.0
Li1 Li+1 0.75 0.2068 0.32393 0.72 0.0
Mo1 Mo+6 -0.0271 0.7186 0.34413 1 0.0
Cu2 Cu+1 0.4272 0.7519 0.52594 0.495 0.0
Li3 Li+1 0.25 0.8887 0.2498 0.21 0.0
