data_Ca2PdPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   3.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PdPt
_chemical_formula_sum   'Ca2 Pd1 Pt1'
_cell_volume   86.57
_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  0.48  0.0  0.77  1.0
  Ca  Ca1  1  0.0  0.48  0.77  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.48  0.48  0.0  1.0

data_Ca2PdPt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   3.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2PdPt
_chemical_formula_sum   'Ca4 Pd2 Pt2'
_cell_volume   173.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.24  0.24  0.77  1.0
  Pd  Pd1  2  0.0  0.0  0.0  1.0
  Pt  Pt2  2  0.48  0.0  0.0  1.0

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