data_Sc2ReBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   133.91
_cell_angle_beta   124.19
_cell_angle_gamma   75.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReBi
_chemical_formula_sum   'Sc2 Re1 Bi1'
_cell_volume   81.94
_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
  Sc  Sc2  1  0.04  0.0  0.82  1.0
  Sc  Sc3  1  0.0  0.44  0.31  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.12  1.0

data_Sc2ReBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.87
_cell_length_c   5.21
_cell_angle_alpha   117.9
_cell_angle_beta   113.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReBi
_chemical_formula_sum   'Sc2 Re1 Bi1'
_cell_volume   81.94
_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
  Sc  Sc0  1  0.0  0.82  0.78  1.0
  Sc  Sc1  1  0.56  0.87  0.87  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.12  0.12  1.0

Sc Sc Re Bi
Sc Sc Re Bi 0 2 o o + 0 1 o o + 1 2 o o o 1 3 o o o 2 3 o o o 