data_Sc3Bi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.42
_cell_length_b   10.42
_cell_length_c   10.42
_cell_angle_alpha   24.22
_cell_angle_beta   24.22
_cell_angle_gamma   24.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Bi2
_chemical_formula_sum   'Sc3 Bi2'
_cell_volume   167.35
_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  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.4  1.0
  Sc  Sc4  1  0.0  0.0  0.94  1.0
  Bi  Bi0  1  0.0  0.0  0.32  1.0
  Bi  Bi1  1  0.0  0.0  0.01  1.0

data_Sc3Bi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.57
_cell_length_b   4.37
_cell_length_c   10.42
_cell_angle_alpha   90.0
_cell_angle_beta   104.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc3Bi2
_chemical_formula_sum   'Sc6 Bi4'
_cell_volume   334.71
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.06  1.0
  Sc  Sc2  2  0.0  0.0  0.6  1.0
  Bi  Bi3  2  0.0  0.0  0.68  1.0
  Bi  Bi4  2  0.0  0.0  0.99  1.0

Sc Sc Sc Bi Bi
Sc Sc Sc Bi Bi 0 4 o o o 0 2 o o - 1 3 o o o 