data_CaP2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   4.49
_cell_angle_alpha   103.71
_cell_angle_beta   103.71
_cell_angle_gamma   46.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2Pt
_chemical_formula_sum   'Ca1 P2 Pt1'
_cell_volume   83.03
_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  0.03  0.0  0.09  1.0
  P  P1  1  0.26  0.0  0.72  1.0
  P  P2  1  0.01  0.0  0.15  1.0
  Pt  Pt3  1  0.38  0.0  0.88  1.0

data_CaP2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.49
_cell_length_c   5.13
_cell_angle_alpha   103.71
_cell_angle_beta   113.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2Pt
_chemical_formula_sum   'Ca1 P2 Pt1'
_cell_volume   83.03
_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  0.09  0.03  1.0
  P  P1  1  0.0  0.15  0.01  1.0
  P  P2  1  0.0  0.72  0.26  1.0
  Pt  Pt3  1  0.0  0.88  0.38  1.0

Ca P P Pt