data_[Nb4Ni2Te12]
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 [C2/m]
_cell_length_a [14.5835]
_cell_length_b [3.6217]
_cell_length_c [11.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2NiTe6]
_chemical_formula_sum '[Nb4 Ni2 Te12]'
_cell_volume [517.6946]
_cell_formula_units_Z [2]
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  4  0.1683  0.5000  0.2795  1.0
  Ni  Ni1  2  0.0000  0.0000  0.0000  1.0
  Te  Te2  4  0.0018  0.0000  0.7841  1.0
  Te  Te3  4  0.1665  0.5000  0.5324  1.0
  Te  Te4  4  0.2034  0.0000  0.1213  1.0
]