data_[Ti36V3Bi18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.5570]
_cell_length_b [10.5570]
_cell_length_c [11.8210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti12VBi6]
_chemical_formula_sum '[Ti36 V3 Bi18]'
_cell_volume [1140.9471]
_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  0.0425  0.8698  0.8147  1
  Ti  Ti1  18  0.0508  0.1864  0.4081  1
  V  V2  3  0.0000  0.0000  0.0000  1
  Bi  Bi3  18  0.0180  0.6002  0.7146  1
]