data_[Ta3Ti36Bi18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.2053]
_cell_length_b [13.2053]
_cell_length_c [7.7227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ta(Ti2Bi)6]
_chemical_formula_sum '[Ta3 Ti36 Bi18]'
_cell_volume [1166.2685]
_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
[
  Ta  Ta0  3  0.0000  0.0000  0.0000  1
  Ti  Ti1  18  0.0079  0.8790  0.6927  1
  Ti  Ti2  18  0.0805  0.5065  0.6633  1
  Bi  Bi3  18  0.0174  0.7562  0.3619  1
]