data_Ti2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   7.29
_cell_angle_alpha   103.38
_cell_angle_beta   103.38
_cell_angle_gamma   59.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiB
_chemical_formula_sum   'Ti2 Bi1 B1'
_cell_volume   67.71
_cell_formula_units_Z   1
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  Ti2  1  0.97  0.0  0.62  1.0
  Ti  Ti3  1  0.84  0.0  0.88  1.0
  Bi  Bi1  1  0.04  0.0  0.26  1.0
  B  B0  1  0.9  0.0  0.78  1.0

data_Ti2BiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.34
_cell_length_c   7.28
_cell_angle_alpha   76.91
_cell_angle_beta   76.77
_cell_angle_gamma   60.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiB
_chemical_formula_sum   'Ti2 Bi1 B1'
_cell_volume   67.71
_cell_formula_units_Z   1
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  1  0.0  0.35  0.62  1.0
  Ti  Ti1  1  0.0  0.95  0.88  1.0
  Bi  Bi2  1  0.0  0.78  0.26  1.0
  B  B3  1  0.0  0.13  0.78  1.0

Ti Ti Bi B