data_[Ti12Nb4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1482]
_cell_length_b [4.8673]
_cell_length_c [7.9895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3NbSe]
_chemical_formula_sum '[Ti12 Nb4 Se4]'
_cell_volume [367.1368]
_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  0.0845  0.5000  0.8730  1
  Ti  Ti1  4  0.1280  0.0000  0.2609  1
  Ti  Ti2  4  0.1381  0.0000  0.6321  1
  Nb  Nb3  4  0.1206  0.5000  0.4540  1
  Se  Se4  4  0.1412  0.0000  0.9473  1
]