data_TiGa2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27
_cell_length_b   9.27
_cell_length_c   9.27
_cell_angle_alpha   20.69
_cell_angle_beta   20.69
_cell_angle_gamma   20.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Bi
_chemical_formula_sum   'Ti1 Ga2 Bi1'
_cell_volume   87.17
_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  0.86  1.0
  Ga  Ga1  1  0.0  0.0  0.85  1.0
  Ga  Ga2  1  0.0  0.0  0.72  1.0
  Bi  Bi0  1  0.0  0.0  0.61  1.0

data_TiGa2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   3.33
_cell_length_c   9.27
_cell_angle_alpha   90.0
_cell_angle_beta   101.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGa2Bi
_chemical_formula_sum   'Ti2 Ga4 Bi2'
_cell_volume   174.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.14  1.0
  Ga  Ga1  2  0.0  0.0  0.15  1.0
  Ga  Ga2  2  0.0  0.0  0.28  1.0
  Bi  Bi3  2  0.0  0.0  0.39  1.0

Ti Ga Ga Bi
Ti Ga Ga Bi 0 1 o o o 2 3 o o o 