data_[Nb1Cr1Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4439]
_cell_length_b [6.6942]
_cell_length_c [6.8701]
_cell_angle_alpha [70.5969]
_cell_angle_beta [63.5273]
_cell_angle_gamma [62.9915]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbCrTe6]
_chemical_formula_sum '[Nb1 Cr1 Te6]'
_cell_volume [233.1983]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Nb  Nb0  1  0.5000  0.5000  0.5000  1
  Cr  Cr1  1  0.0000  0.0000  0.0000  1
  Te  Te2  2  0.0858  0.3936  0.8131  1
  Te  Te3  2  0.2005  0.9107  0.3129  1
  Te  Te4  2  0.4624  0.7398  0.7732  1
]