data_ScGa2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   4.02
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Bi
_chemical_formula_sum   'Sc1 Ga2 Bi1'
_cell_volume   88.93
_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  1.0  1.0
  Ga  Ga1  1  0.0  0.0  0.17  1.0
  Ga  Ga2  1  0.76  0.01  0.55  1.0
  Bi  Bi0  1  0.76  0.01  0.68  1.0

data_ScGa2Bi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.53
_cell_length_b   4.02
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScGa2Bi
_chemical_formula_sum   'Sc1 Ga2 Bi1'
_cell_volume   88.93
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  1.0  1.0
  Ga  Ga1  1  0.0  0.0  0.17  1.0
  Ga  Ga2  1  0.76  0.0  0.55  1.0
  Bi  Bi3  1  0.76  0.0  0.68  1.0

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