data_[Nb2Ni1Te3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.5641]
_cell_length_b [3.6668]
_cell_length_c [22.0385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Nb2NiTe3]
_chemical_formula_sum '[Nb2 Ni1 Te3]'
_cell_volume [288.0216]
_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  2  0.0000  0.5000  0.0990  1
  Ni  Ni1  1  0.5000  0.5000  0.0000  1
  Te  Te2  2  0.5000  0.0000  0.1597  1
  Te  Te3  1  0.0000  0.0000  0.0000  1
]