#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/00/1540014.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_1540014
loop_
_publ_author_name
'von Schnering, H.G.'
'Beckmann, W.'
_publ_section_title
;
 Die Kristallstruktur von Nb S2 Cl2
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              231
_journal_page_last               239
_journal_volume                  347
_journal_year                    1966
_chemical_formula_sum            'Cl2 Nb S2'
_chemical_name_systematic        'Nb S2 Cl2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y (x-1/2*z,y,1/2*z)'
_symmetry_space_group_name_H-M   'C 1 2/m 1 (a,b,a+2*c)'
_cell_angle_alpha                90
_cell_angle_beta                 96.9
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.603
_cell_length_b                   11.113
_cell_length_c                   6.301
_cell_volume                     876.108
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            vonSchnering_ZAACAB_1966_858.cif
_cod_data_source_block           Cl2Nb1S2
_cod_original_cell_volume        876.1084
_cod_original_formula_sum        'Cl2 Nb1 S2'
_cod_database_code               1540014
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y,z+1/2
-x+1/2,y,-z+1/2
-x+1/2,-y,-z+1/2
x+1/2,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
x,y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x,-y+1/2,-z+1/2
x,-y+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
S2 S-1 0.163 0 0.019 1 0.0
Cl1 Cl-1 0.117 0.208 0.34 1 0.0
Nb1 Nb+4 0 0.13 0 1 0.0
S1 S-1 0.073 0 0.73 1 0.0
