data_ScCdPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCdPt2
_chemical_formula_sum   'Sc1 Cd1 Pt2'
_cell_volume   71.15
_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  0.0  1.0
  Cd  Cd0  1  0.99  0.0  0.0  1.0
  Pt  Pt1  1  0.5  0.3  0.75  1.0
  Pt  Pt2  1  0.5  0.7  0.75  1.0

data_ScCdPt2
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.53
_cell_length_b   3.49
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   97.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ScCdPt2
_chemical_formula_sum   'Sc1 Cd1 Pt2'
_cell_volume   71.15
_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  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  2  0.5  0.25  0.3  1.0

Sc Cd Pt Pt
Sc Cd Pt Pt 0 1 - o o 2 3 o o o 