data_[Ti8Bi2B2]
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 [P2_1/m]
_cell_length_a [4.8025]
_cell_length_b [5.6389]
_cell_length_c [7.4630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti4BiB]
_chemical_formula_sum '[Ti8 Bi2 B2]'
_cell_volume [198.4682]
_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  0.3284  0.0037  0.7806  1.0
  Ti  Ti1  2  0.1302  0.7500  0.0413  1.0
  Ti  Ti2  2  0.1872  0.2500  0.3005  1.0
  Bi  Bi3  2  0.2297  0.7500  0.4261  1.0
  B  B4  2  0.3682  0.2500  0.0319  1.0
]