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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/27/1522781.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_1522781
loop_
_publ_author_name
'Rijnsdorp, J.'
'de Lange, G.J.'
'Wiegers, G.A.'
_publ_section_title
;
 Preparation, structures, and oroperties of niobium chalcogenide halides,
 Nb X2 Y2 (X= S, Se; Y= Cl, Br, I)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              365
_journal_page_last               373
_journal_volume                  30
_journal_year                    1979
_chemical_formula_sum            'Cl2 Nb S2'
_chemical_name_systematic        'Nb S2 Cl2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.06
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.278
_cell_length_b                   11.091
_cell_length_c                   6.693
_cell_volume                     434.900
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Rijnsdorp_JSSCBI_1979_1061.cif
_cod_data_source_block           Cl2Nb1S2
_cod_original_cell_volume        434.9003
_cod_original_formula_sum        'Cl2 Nb1 S2'
_cod_database_code               1522781
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
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
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
Cl1 Cl-1 0.2214 0.2077 0.7653 1 0.0
Nb1 Nb+4 0 0.1295 0 1 0.0
S2 S-1 0.8532 0 0.6758 1 0.0
S1 S-1 0.6559 0 0.8523 1 0.0
