data_TiBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74
_cell_length_b   7.74
_cell_length_c   5.1
_cell_angle_alpha   103.26
_cell_angle_beta   103.26
_cell_angle_gamma   24.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi3
_chemical_formula_sum   'Ti1 Bi3'
_cell_volume   124.23
_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  Ti3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.96  0.0  0.48  1.0
  Bi  Bi1  1  0.97  0.0  0.85  1.0
  Bi  Bi2  1  0.94  0.0  0.11  1.0

data_TiBi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.1
_cell_length_c   7.74
_cell_angle_alpha   103.26
_cell_angle_beta   102.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi3
_chemical_formula_sum   'Ti1 Bi3'
_cell_volume   124.23
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.11  0.94  1.0
  Bi  Bi2  1  0.0  0.48  0.96  1.0
  Bi  Bi3  1  0.0  0.85  0.97  1.0

Ti Bi Bi Bi