data_[Ti4Nb4Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8043]
_cell_length_b [4.4097]
_cell_length_c [14.2039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiNbTe]
_chemical_formula_sum '[Ti4 Nb4 Te4]'
_cell_volume [238.2838]
_cell_formula_units_Z [4]
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
[
  Ti  Ti0  4  0.0000  0.5000  0.1506  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  Nb  Nb2  2  0.0000  0.0000  0.5000  1
  Te  Te3  4  0.0000  0.5000  0.3501  1
]