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#$Date: 2015-09-09 12:26:02 +0300 (Wed, 09 Sep 2015) $
#$Revision: 155637 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/05/1530513.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_1530513
loop_
_publ_author_name
'Onoda, M.'
'Toriumi, K.'
'Matsuda, Y.'
'Sato, M.'
_publ_section_title
;
 Crystal structure of lithium molybdenum purple bronze Li0.9 Mo6 O17
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              163
_journal_page_last               170
_journal_volume                  66
_journal_year                    1987
_chemical_formula_sum            'Li0.9 Mo6 O17'
_chemical_name_systematic        'Li.9 Mo6 O17'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.61
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.762
_cell_length_b                   5.523
_cell_length_c                   9.499
_cell_volume                     669.495
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Onoda_JSSCBI_1987_1377.cif
_cod_data_source_block           Li0.9Mo6O17
_cod_original_cell_volume        669.4945
_cod_database_code               1530513
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,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
O6 O-2 0.7394 0.75 0.25932 1 0.0
O4 O-2 0.89915 0.25 0.40477 1 0.0
Mo2 Mo+5 0.14436 0.75 0.4184 1 0.0
Mo1 Mo+5 -0.00613 0.25 0.23356 1 0.0
O10 O-2 0.26955 0.50185 -0.00383 1 0.0
Mo4 Mo+5 0.16635 0.25 -0.07938 1 0.0
O1 O-2 0.09143 0.25 0.08766 1 0.0
O5 O-2 0.23138 0.75 0.23518 1 0.0
O3 O-2 0.59382 0.25 0.31731 1 0.0
Mo6 Mo+5 0.49299 0.25 0.19604 1 0.0
Mo5 Mo+5 0.3198 0.75 0.09404 1 0.0
O9 O-2 0.41409 0.51425 0.22288 1 0.0
Mo3 Mo+5 0.31105 0.25 0.56755 1 0.0
O12 O-2 0.26811 0.51287 0.47264 1 0.0
O7 O-2 0.55358 0.75 0.43731 1 0.0
Li1 Li+1 0.4024 0.75 0.409 0.9 0.0
O11 O-2 0.91393 0.49998 0.15323 1 0.0
O8 O-2 0.0726 0.50315 0.34471 1 0.0
O2 O-2 0.54289 0.25 0.02127 1 0.0
