data_ScAl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   135.41
_cell_angle_beta   134.11
_cell_angle_gamma   65.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Bi
_chemical_formula_sum   'Sc1 Al2 Bi1'
_cell_volume   85.21
_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  Sc3  1  0.0  0.0  0.97  1.0
  Al  Al0  1  0.11  0.0  0.66  1.0
  Al  Al1  1  0.0  0.0  0.37  1.0
  Bi  Bi2  1  0.0  0.17  0.66  1.0

data_ScAl2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.33
_cell_length_c   5.56
_cell_angle_alpha   112.94
_cell_angle_beta   112.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Bi
_chemical_formula_sum   'Sc1 Al2 Bi1'
_cell_volume   85.21
_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  0.03  0.03  0.03  1.0
  Al  Al1  1  0.45  0.34  0.45  1.0
  Al  Al2  1  0.63  0.63  0.63  1.0
  Bi  Bi3  1  0.34  0.51  0.51  1.0

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