data_TiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   149.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi
_chemical_formula_sum   'Ti2 Bi2'
_cell_volume   115.15
_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  Ti2  1  0.69  0.14  0.18  1.0
  Ti  Ti3  1  0.69  0.86  0.39  1.0
  Bi  Bi0  1  0.69  0.06  0.18  1.0
  Bi  Bi1  1  0.69  0.94  0.39  1.0

data_TiBi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.37
_cell_length_b   5.57
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   105.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiBi
_chemical_formula_sum   'Ti2 Bi2'
_cell_volume   115.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.14  0.61  0.14  1.0
  Bi  Bi1  2  0.06  0.61  0.06  1.0

Ti Ti Bi Bi