data_[Ti8Bi4B2]
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 [Pbam]
_cell_length_a [7.2457]
_cell_length_b [10.6056]
_cell_length_c [3.5095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ti4Bi2B]
_chemical_formula_sum '[Ti8 Bi4 B2]'
_cell_volume [269.6861]
_cell_formula_units_Z [2]
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  4  0.1274  0.6804  0.0000  1.0
  Ti  Ti1  4  0.1706  0.4376  0.5000  1.0
  Bi  Bi2  4  0.0627  0.1534  0.5000  1.0
  B  B3  2  0.0000  0.5000  0.0000  1.0
]