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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/87/1538758.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_1538758
loop_
_publ_author_name
'Klevtsova, R.F.'
'Glinskaya, L.A.'
'Klevtsov, P.V.'
_publ_section_title
;
 Crystal structure of sodium lithium molybdate hexahydrate Na3 Li (Mo O4)2
 (H2 O)6
;
_journal_name_full               Kristallografiya
_journal_page_first              636
_journal_page_last               641
_journal_volume                  33
_journal_year                    1988
_chemical_formula_sum            'H12 Li Mo2 Na3 O14'
_chemical_name_systematic        'Na3 Li (Mo O4)2 (H2 O)6'
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.733
_cell_length_b                   8.733
_cell_length_c                   31.17
_cell_volume                     2058.706
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Klevtsova_KRISAJ_1988_1589.cif
_cod_data_source_block           H12Li1Mo2Na3O14
_cod_original_formula_sum        'H12 Li1 Mo2 Na3 O14'
_cod_database_code               1538758
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
x,x-y,z+1/2
-x+y,y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+7/6
x+1/3,x-y+2/3,z+7/6
-x+y+1/3,y+2/3,z+7/6
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
H4 H+1 0.45 0.15 0.037 1 0.0
H2 H+1 0.273 0.191 -0.015 1 0.0
Li1 Li+1 0 0 0.0081 1 0.0
O4 O-2 0.2173 0.1531 0.3915 1 0.0
Na1 Na+1 0.4442 0.373 0.1054 1 0.0
H1 H+1 0.103 0.767 0.007 1 0.0
O6 O-2 0.4147 0.1183 0.0665 1 0.0
Mo2 Mo+6 0 0 0.3727 1 0.0
Mo1 Mo+6 0 0 0.125 1 0.0
H3 H+1 0.005 0.355 0.064 1 0.0
O2 O-2 0.1745 0.2047 0.1441 1 0.0
O3 O-2 0 0 0.3162 1 0.0
O1 O-2 0 0 0.0693 1 0.0
O5 O-2 0.0444 0.8152 -0.0117 1 0.0
