data_[Ti12Bi4Se4]
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 [Cm]
_cell_length_a [10.4569]
_cell_length_b [6.0747]
_cell_length_c [7.3989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3BiSe]
_chemical_formula_sum '[Ti12 Bi4 Se4]'
_cell_volume [406.3771]
_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  0.3116  0.2450  0.5638  1
  Ti  Ti1  4  0.4267  0.2276  0.0940  1
  Ti  Ti2  2  0.1749  0.0000  0.7703  1
  Ti  Ti3  2  0.2344  0.0000  0.1822  1
  Bi  Bi4  2  0.0605  0.5000  0.5729  1
  Bi  Bi5  2  0.2036  0.5000  0.1505  1
  Se  Se6  2  0.0846  0.0000  0.3846  1
  Se  Se7  2  0.4711  0.5000  0.8629  1
]