#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1005010.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_1005010
_chemical_name_systematic          'Triniobium silicon hexatelluride'
_chemical_formula_structural       'Nb3 Si Te6'
_chemical_formula_sum              'Nb3 Si Te6'
_publ_section_title
;
Synthesis and structure of Nb~3~SiTe~6~, a new layered ternary niobium
telluride compound
;
loop_
_publ_author_name
  'Li, J'
  'Badding, M E'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    184
_journal_year                      1992
_journal_page_first                257
_journal_page_last                 263
_cell_length_a                     6.353(2)
_cell_length_b                     13.938(5)
_cell_length_c                     11.507(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1018.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb0    0.000
  Si0    0.000
  Te0    0.000
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
_atom_site_calc_flag
  Nb1   Nb0    4 c 0.8309(1) 0.75 0.1650(1) 1.  0 d
  Nb2   Nb0    4 c 0.3050(1) 0.75 0.0334(1) 1.  0 d
  Nb3   Nb0    4 c 0.0302(1) 0.75 0.6883(1) 1.  0 d
  Si1   Si0    4 c 0.9251(1) 0.75 0.9254(1) 1.  0 d
  Te1   Te0    8 d 0.1514(1) 0.6134(1) 0.1820(1) 1.  0 d
  Te2   Te0    8 d 0.2017(1) 0.6161(1) 0.8450(1) 1.  0 d
  Te3   Te0    8 d 0.6465(1) 0.6198(1) 0.0017(1) 1.  0 d
_refine_ls_R_factor_all            0.048