data_[Ti36Bi18B3]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.6871]
_cell_length_b [11.6871]
_cell_length_c [10.2275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti12Bi6B]
_chemical_formula_sum '[Ti36 Bi18 B3]'
_cell_volume [1209.8116]
_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  0.0297  0.8788  0.3762  1
  Ti  Ti1  18  0.0714  0.9039  0.8710  1
  Bi  Bi2  18  0.0275  0.6267  0.2988  1
  B  B3  3  0.0000  0.0000  0.0000  1
]