data_CaCuPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   4.92
_cell_angle_alpha   101.99
_cell_angle_beta   101.99
_cell_angle_gamma   33.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuPt2
_chemical_formula_sum   'Ca1 Cu1 Pt2'
_cell_volume   69.98
_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  0.36  0.0  0.36  1.0
  Cu  Cu1  1  0.78  0.0  0.79  1.0
  Pt  Pt2  1  0.73  0.0  0.73  1.0
  Pt  Pt3  1  0.99  0.0  0.11  1.0

data_CaCuPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.92
_cell_length_c   5.13
_cell_angle_alpha   101.99
_cell_angle_beta   106.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuPt2
_chemical_formula_sum   'Ca1 Cu1 Pt2'
_cell_volume   69.98
_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  0.36  0.36  1.0
  Cu  Cu1  1  0.0  0.79  0.78  1.0
  Pt  Pt2  1  0.0  0.11  0.99  1.0
  Pt  Pt3  1  0.0  0.73  0.73  1.0

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