data_[Ti36Bi3Sb18]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.3562]
_cell_length_b [12.3562]
_cell_length_c [8.6397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti12BiSb6]
_chemical_formula_sum '[Ti36 Bi3 Sb18]'
_cell_volume [1142.3473]
_cell_formula_units_Z [3]
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  18  0.0413  0.2420  0.0696  1
  Ti  Ti1  18  0.0634  0.2498  0.4243  1
  Bi  Bi2  3  0.0000  0.0000  0.0000  1
  Sb  Sb3  18  0.0504  0.2115  0.7352  1
]