data_Sc3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Pd
_chemical_formula_sum   'Sc3 Pd1'
_cell_volume   82.7
_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  Sc1  1  0.66  0.69  0.84  1.0
  Sc  Sc2  1  0.66  0.31  0.84  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.32  0.0  0.0  1.0

data_Sc3Pd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.68
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc3Pd
_chemical_formula_sum   'Sc3 Pd1'
_cell_volume   82.71
_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  2  0.84  0.31  0.66  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.32  1.0

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