data_Ca2GePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   8.0
_cell_angle_alpha   100.48
_cell_angle_beta   100.48
_cell_angle_gamma   60.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GePt2
_chemical_formula_sum   'Ca4 Ge2 Pt4'
_cell_volume   215.88
_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  0.08  0.74  0.2  1.0
  Ca  Ca1  1  0.8  0.74  0.71  1.0
  Ca  Ca2  1  0.96  0.26  0.62  1.0
  Ca  Ca3  1  0.24  0.26  0.11  1.0
  Ge  Ge4  1  0.44  0.88  0.96  1.0
  Ge  Ge5  1  0.6  0.12  0.87  1.0
  Pt  Pt6  1  0.78  0.92  0.91  1.0
  Pt  Pt7  1  0.11  0.92  0.0  1.0
  Pt  Pt8  1  0.27  0.08  0.92  1.0
  Pt  Pt9  1  0.93  0.08  0.82  1.0

data_Ca2GePt2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   8.0
_cell_angle_alpha   79.52
_cell_angle_beta   79.52
_cell_angle_gamma   60.52
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2GePt2
_chemical_formula_sum   'Ca4 Ge2 Pt4'
_cell_volume   215.88
_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  0.28  0.74  0.7  1.0
  Ca  Ca1  2  0.44  0.26  0.79  1.0
  Ge  Ge2  2  0.08  0.12  0.54  1.0
  Pt  Pt3  2  0.25  0.92  0.5  1.0
  Pt  Pt4  2  0.41  0.08  0.59  1.0

Ca Ca Ca Ca Ge Ge Pt Pt Pt Pt