data_Ca2PPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   7.58
_cell_angle_alpha   99.93
_cell_angle_beta   99.93
_cell_angle_gamma   46.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PPt
_chemical_formula_sum   'Ca2 P1 Pt1'
_cell_volume   93.59
_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  0.8  1.0
  Ca  Ca1  1  0.84  0.0  0.65  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.1  0.0  0.72  1.0

data_Ca2PPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.16
_cell_length_c   7.58
_cell_angle_alpha   99.93
_cell_angle_beta   90.0
_cell_angle_gamma   113.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PPt
_chemical_formula_sum   'Ca2 P1 Pt1'
_cell_volume   93.59
_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  0.16  0.35  1.0
  Ca  Ca1  1  0.0  0.64  0.2  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.9  0.28  1.0

Ca Ca P Pt