data_LaScPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.0
_cell_angle_alpha   99.52
_cell_angle_beta   99.52
_cell_angle_gamma   37.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScPd2
_chemical_formula_sum   'La1 Sc1 Pd2'
_cell_volume   87.75
_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  0.99  0.0  0.95  1.0
  Sc  Sc3  1  0.59  0.0  0.01  1.0
  Pd  Pd1  1  0.23  0.0  0.89  1.0
  Pd  Pd2  1  0.42  0.0  0.45  1.0

data_LaScPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.0
_cell_length_c   5.42
_cell_angle_alpha   99.52
_cell_angle_beta   108.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScPd2
_chemical_formula_sum   'La1 Sc1 Pd2'
_cell_volume   87.75
_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  0.0  0.95  0.99  1.0
  Sc  Sc1  1  0.0  0.01  0.59  1.0
  Pd  Pd2  1  0.0  0.45  0.42  1.0
  Pd  Pd3  1  0.0  0.89  0.23  1.0

La Sc Pd Pd
La Sc Pd Pd 0 2 + o o 0 1 o o + 0 3 + o + 1 2 o o - 1 3 o o o 1 3 o o - 2 3 o o + 2 3 o o o 