data_Ti2ReBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReBi
_chemical_formula_sum   'Ti2 Re1 Bi1'
_cell_volume   77.86
_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  0.59  0.59  0.46  1.0
  Ti  Ti3  1  0.59  0.59  0.23  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.84  1.0

data_Ti2ReBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2ReBi
_chemical_formula_sum   'Ti4 Re2 Bi2'
_cell_volume   155.73
_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  0.09  0.5  0.23  1.0
  Ti  Ti1  2  0.09  0.5  0.46  1.0
  Re  Re2  2  0.0  0.0  0.0  1.0
  Bi  Bi3  2  0.0  0.0  0.84  1.0

Ti Ti Re Bi
Ti Ti Re Bi 0 1 o o o 2 3 o o - 