data_[Ti4Bi4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.5025]
_cell_length_b [10.3194]
_cell_length_c [6.8120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TiBiSe2]
_chemical_formula_sum '[Ti4 Bi4 Se8]'
_cell_volume [457.0952]
_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  0.0976  0.3612  0.0670  1
  Bi  Bi1  4  0.0462  0.7698  0.9249  1
  Se  Se2  4  0.0243  0.5654  0.2355  1
  Se  Se3  4  0.0282  0.8709  0.5225  1
]