data_LaScBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   138.75
_cell_angle_beta   138.75
_cell_angle_gamma   59.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScBi2
_chemical_formula_sum   'La1 Sc1 Bi2'
_cell_volume   118.78
_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
  La  La2  1  0.0  0.29  0.82  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.29  0.0  0.82  1.0
  Bi  Bi1  1  0.0  0.0  0.65  1.0

data_LaScBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   6.51
_cell_angle_alpha   110.62
_cell_angle_beta   110.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScBi2
_chemical_formula_sum   'La1 Sc1 Bi2'
_cell_volume   118.78
_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
  La  La0  1  0.53  0.82  0.53  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.65  0.65  0.65  1.0
  Bi  Bi3  1  0.82  0.53  0.53  1.0

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