data_CaCoPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   3.99
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoPt2
_chemical_formula_sum   'Ca1 Co1 Pt2'
_cell_volume   69.38
_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  0.99  1.0
  Co  Co1  1  0.42  1.0  0.96  1.0
  Pt  Pt2  1  0.0  0.0  0.88  1.0
  Pt  Pt3  1  0.42  1.0  0.41  1.0

data_CaCoPt2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.85
_cell_length_b   3.99
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaCoPt2
_chemical_formula_sum   'Ca1 Co1 Pt2'
_cell_volume   69.38
_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
  Ca  Ca0  1  0.0  0.0  0.99  1.0
  Co  Co1  1  0.42  0.0  0.96  1.0
  Pt  Pt2  1  0.0  0.0  0.88  1.0
  Pt  Pt3  1  0.42  0.0  0.41  1.0

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