data_42099-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                42099
_audit_creation_date               2000/07/15
_audit_update_record               2007/08/01
_chemical_name_systematic          'Niobium(IV) Sulfide'
_chemical_formula_structural       'Nb S2'
_chemical_formula_sum              'Nb1 S2'
_publ_section_title                'Structure refinement on Nb S2'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,1968-38,1982)' 1974 30 551 552 ACBCAR
2 'Zeitschrift fuer Kristallographie (149,1979-)' 2002 217 522 524 ZEKRDZ
3 'Powder Diffraction' 1988 3 47 56 PODIE2
_publ_author_name                  'Morosin, B.'
_cell_length_a                     3.3303(3)
_cell_length_b                     3.3303(3)
_cell_length_c                     17.918(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       172.1
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'R 3 m H'
_symmetry_Int_Tables_number        160
_refine_ls_R_factor_all            0.055
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x+y, y, z'
  2	'x, x-y, z'
  3	'-y, -x, z'
  4	'-x+y, -x, z'
  5	'-y, x-y, z'
  6	'x, y, z'
  7	'-x+y+2/3, y+1/3, z+1/3'
  8	'-x+y+1/3, y+2/3, z+2/3'
  9	'x+2/3, x-y+1/3, z+1/3'
 10	'x+1/3, x-y+2/3, z+2/3'
 11	'-y+2/3, -x+1/3, z+1/3'
 12	'-y+1/3, -x+2/3, z+2/3'
 13	'-x+y+2/3, -x+1/3, z+1/3'
 14	'-x+y+1/3, -x+2/3, z+2/3'
 15	'-y+2/3, x-y+1/3, z+1/3'
 16	'-y+1/3, x-y+2/3, z+2/3'
 17	'x+2/3, y+1/3, z+1/3'
 18	'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+	4
S2-	-2
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_occupancy
_atom_site_attached_hydrogens
Nb1 Nb4+ 3 a 0 0 0 1. 0 
S1 S2- 3 a 0 0 0.2464(1) 1. 0 
S2 S2- 3 a 0 0 0.4201(1) 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Nb1 Nb4+ 0.0058(2) 0.0058 0.00128(2) 0.0029 0 0
S1 S2- 0.0089(4) 0.0089 0.0115(5) 0.0045 0 0
S2 S2- 0.0117(4) 0.0117 0.0107(5) 0.0059 0 0
#End of data_42099-ICSD


