data_[Ti36Fe3Bi18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8240]
_cell_length_b [11.8240]
_cell_length_c [10.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti12FeBi6]
_chemical_formula_sum '[Ti36 Fe3 Bi18]'
_cell_volume [1239.6029]
_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  0.0250  0.8770  0.3761  1
  Ti  Ti1  18  0.0751  0.8968  0.8705  1
  Fe  Fe2  3  0.0000  0.0000  0.0000  1
  Bi  Bi3  18  0.0323  0.7324  0.6275  1
]