data_CaPd2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.08
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPd2Pt
_chemical_formula_sum   'Ca1 Pd2 Pt1'
_cell_volume   71.1
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.46  0.04  0.62  1.0
  Pd  Pd2  1  0.46  0.04  0.33  1.0
  Pt  Pt3  1  0.0  0.0  0.97  1.0

data_CaPd2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.08
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPd2Pt
_chemical_formula_sum   'Ca1 Pd2 Pt1'
_cell_volume   71.1
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.46  0.04  0.33  1.0
  Pd  Pd2  1  0.46  0.04  0.62  1.0
  Pt  Pt3  1  0.0  0.0  0.97  1.0

Ca Pd Pd Pt
Ca Pd Pd Pt 0 3 o o - 1 2 o o o 