###############################################################################
# Rijnsdorp, J.;Jellinek, F. (1978)
# Journal of Solid State Chemistry 25, 325-328
# The crystal structure of niobium trisulfide, Nb S3
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_2380-ICSD
_database_code_ICSD                2380
_audit_creation_date               1980-01-01
_chemical_name_systematic
'Niobium sulfide (1/3)'
_chemical_formula_structural       
'Nb S3'
_chemical_formula_sum              
'Nb1 S3'
_publ_section_title                
'Nb1 S3'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 1978 25 325 328 JSSCBI
loop_
_publ_author_name
Rijnsdorp, J.;Jellinek, F.
_cell_length_a                     4.963(2)
_cell_length_b                     6.730(2)
_cell_length_c                     9.144(4)
_cell_angle_alpha                  90.
_cell_angle_beta                   97.17(1)
_cell_angle_gamma                  90.
_cell_volume                       303.0301
_cell_formula_units_Z              4.000
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_refine_ls_R_factor_all            0.0631
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   '-x, -y, -z'
   2   'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb0+     0.
S0+     0.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Nb1 Nb0+ 2 i 0.7156(3) 0.8526(3) 0.3509(1) 0. 1.
Nb2 Nb0+ 2 i 0.7154(3) 0.4013(3) 0.3464(1) 0. 1.
S1 S0+ 2 i 0.7632(7) 0.6163(4) 0.5618(4) 0. 1.
S2 S0+ 2 i 0.7636(7) 0.1327(4) 0.5453(3) 0. 1.
S3 S0+ 2 i 0.8747(8) 0.6288(4) 0.1552(4) 0. 1.
S4 S0+ 2 i 0.8830(7) 0.1248(4) 0.1837(4) 0. 1.
S5 S0+ 2 i 0.4631(8) 0.6274(5) 0.1610(4) 0. 1.
S6 S0+ 2 i 0.4708(8) 0.1224(4) 0.1873(4) 0. 1.
#End of data_2380-ICSD

