data_Ti2SiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiBi
_chemical_formula_sum   'Ti2 Si1 Bi1'
_cell_volume   74.65
_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  0.48  0.77  0.78  1.0
  Ti  Ti3  1  0.48  0.23  0.78  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.96  0.0  0.0  1.0

data_Ti2SiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   100.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiBi
_chemical_formula_sum   'Ti2 Si1 Bi1'
_cell_volume   74.65
_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  0.78  0.48  0.23  1.0
  Ti  Ti1  1  0.78  0.48  0.77  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.96  0.0  1.0

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