data_Sc2InBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.42
_cell_angle_alpha   94.49
_cell_angle_beta   94.49
_cell_angle_gamma   103.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2InBi
_chemical_formula_sum   'Sc2 In1 Bi1'
_cell_volume   97.41
_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
  Sc  Sc2  1  0.47  0.87  0.7  1.0
  Sc  Sc3  1  0.47  0.13  0.7  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.37  0.0  0.0  1.0

data_Sc2InBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   103.33
_cell_angle_beta   94.49
_cell_angle_gamma   94.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2InBi
_chemical_formula_sum   'Sc2 In1 Bi1'
_cell_volume   97.41
_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
  Sc  Sc0  1  0.7  0.47  0.13  1.0
  Sc  Sc1  1  0.7  0.47  0.87  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.37  0.0  1.0

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