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#$Date: 2015-09-18 07:06:37 +0300 (Fri, 18 Sep 2015) $
#$Revision: 157570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/19/1531960.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_1531960
loop_
_publ_author_name
'Petkov, V.'
'Billinge, S.J.L.'
'Larson, P.'
'Mahanti, S.D.'
'Rangan, K.K.'
'Vogt, T.'
'Kanatzidis, M.G.'
_publ_section_title
;
 Structure of nanocrystalline materials using atomic pair distribution
 function analysis: study of Li Mo S2
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              0921051
_journal_page_last               0921054
_journal_volume                  65
_journal_year                    2002
_chemical_formula_sum            'Mo S2'
_chemical_name_systematic        'Mo S2'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.169
_cell_length_b                   3.169
_cell_length_c                   12.324
_cell_volume                     107.183
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Petkov_PRBMDO_2002_811.cif
_cod_data_source_block           Mo1S2
_cod_original_cell_volume        107.1832
_cod_chemical_formula_sum_orig   'Mo1 S2'
_cod_database_code               1531960
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-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
Mo1 Mo+4 0.3333 0.6667 0.25 1 0.0
S1 S-2 0.3333 0.6667 0.623 1 0.0