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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/68/1536801.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_1536801
loop_
_publ_author_name
'Evain, M.'
'Brec, R.'
'Ouvrard, G.'
'Rouxel, J.'
_publ_section_title
;
 Structure determination of (3D) P2 Nb S8
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              41
_journal_page_last               48
_journal_volume                  19
_journal_year                    1984
_chemical_formula_sum            'Nb P2 S8'
_space_group_IT_number           118
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0483
_cell_length_b                   12.0483
_cell_length_c                   7.207
_cell_volume                     1046.179
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Evain_MRBUAC_1984_646.cif
_cod_data_source_block           Nb1P2S8
_cod_original_formula_sum        'Nb1 P2 S8'
_cod_database_code               1536801
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
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
S1 S 0.0594 0.5588 0.0017 1 0.0
Nb1 Nb 0.0839 0.416 0.25 1 0.0
S4 S 0.2758 0.5119 0.2065 1 0.0
S3 S 0.1448 0.0202 0.1658 1 0.0
P1 P 0.0753 0.1724 0.0743 1 0.0
S2 S 0.1868 0.2856 0.0033 1 0.0
