#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/46/4124624.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_4124624
loop_
_publ_author_name
'Bell, R.E.'
'Herfert, R.E.'
_publ_section_title
;
 Preparation and characterization of a new crystalline form of molybdenum
 bisulfide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3351
_journal_page_last               3354
_journal_volume                  79
_journal_year                    1957
_chemical_formula_sum            'Mo S2'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   3.171
_cell_length_b                   3.171
_cell_length_c                   18.34499
_cell_volume                     159.750
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Bell_JACSAT_1957_1458.cif
_cod_data_source_block           Mo1S2
_cod_original_cell_volume        159.7499
_cod_original_formula_sum        'Mo1 S2'
_cod_database_code               4124624
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
x,x-y,z
-x+y,y,z
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+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
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+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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 0 0 1 0.0
S2 S-2 0 0 0.75 1 0.0
S1 S-2 0 0 0.25 1 0.0
