data_CaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt
_chemical_formula_sum   'Ca2 Pt2'
_cell_volume   118.66
_cell_formula_units_Z   2
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  0.37  0.34  1.0
  Ca  Ca1  1  0.05  0.19  0.78  1.0
  Pt  Pt2  1  0.0  0.37  0.41  1.0
  Pt  Pt3  1  0.05  0.19  0.71  1.0

data_CaPt
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaPt
_chemical_formula_sum   'Ca2 Pt2'
_cell_volume   118.66
_cell_formula_units_Z   2
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  2  0.03  0.91  0.72  1.0
  Pt  Pt1  2  0.03  0.91  0.65  1.0

Ca Ca Pt Pt