data_TiSi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   140.84
_cell_angle_beta   122.78
_cell_angle_gamma   71.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2Bi
_chemical_formula_sum   'Ti1 Si2 Bi1'
_cell_volume   75.41
_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  0.03  1.0
  Si  Si1  1  0.0  0.0  0.3  1.0
  Si  Si2  1  0.76  0.0  0.96  1.0
  Bi  Bi0  1  0.0  0.51  0.23  1.0

data_TiSi2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.03
_cell_length_c   5.25
_cell_angle_alpha   118.61
_cell_angle_beta   109.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2Bi
_chemical_formula_sum   'Ti1 Si2 Bi1'
_cell_volume   75.41
_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  0.97  0.97  0.97  1.0
  Si  Si1  1  0.7  0.7  0.7  1.0
  Si  Si2  1  0.8  0.04  0.8  1.0
  Bi  Bi3  1  0.77  0.29  0.29  1.0

Ti Si Si Bi
Ti Si Si Bi 0 2 - o - 0 1 o o o 0 3 o o o 1 2 - o - 1 3 o - o 2 3 + o + 