data_[Ti4Te4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6430]
_cell_length_b [7.2562]
_cell_length_c [6.3304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiTeSe]
_chemical_formula_sum '[Ti4 Te4 Se4]'
_cell_volume [330.6286]
_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  0.0014  0.6308  0.2435  1
  Te  Te1  4  0.2508  0.1232  0.0234  1
  Se  Se2  4  0.2074  0.6298  0.9989  1
]