#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1005004.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_1005004
_chemical_name_systematic          'Niobium(II) iron telluride'
_chemical_formula_structural       'Nb Fe Te2'
_chemical_formula_sum              'Fe Nb Te2'
_publ_section_title
;
New layered ternary niobium tellurides: synthesis, structure and
properties of NbMTe~2~ (M=Fe, Co)
;
loop_
_publ_author_name
  'Li, J'
  'Badding, M E'
  'DiSalvo, F J'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    31
_journal_year                      1992
_journal_page_first                1050
_journal_page_last                 1054
_cell_length_a                     7.922(1)
_cell_length_b                     7.239(1)
_cell_length_c                     6.243(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       358.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P m n a'
_symmetry_Int_Tables_number        53
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '1/2-x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '1/2+x,-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb2+   2.000
  Fe2+   2.000
  Te2-  -2.000
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   Nb2+   4 f 0.7981(1) 0.5 0. 1.  0 d
  Fe1   Fe2+   4 h 0. 0.3836(3) 0.6465(2) 1.  0 d
  Te1   Te2-   4 g 0.75 0.1808(1) 0.75 1.  0 d
  Te2   Te2-   4 h 0. 0.7257(1) 0.7508(1) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Nb1   0.017(1) 0. 0. 0.028(1) -0.008(1) 0.023(1)
  Fe1   0.017(1) 0. 0. 0.025(1) -0.002(1) 0.019(1)
  Te1   0.017(1) 0. 0.003(1) 0.019(1) 0. 0.019(1)
  Te2   0.034(1) 0. 0. 0.024(1) 0.003(1) 0.016(1)
_refine_ls_R_factor_all            0.041