data_CaGePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   3.64
_cell_angle_alpha   91.35
_cell_angle_beta   91.35
_cell_angle_gamma   96.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGePt2
_chemical_formula_sum   'Ca1 Ge1 Pt2'
_cell_volume   72.62
_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  0.0  1.0
  Ge  Ge1  1  0.98  0.0  0.0  1.0
  Pt  Pt2  1  0.43  0.33  0.82  1.0
  Pt  Pt3  1  0.43  0.67  0.82  1.0

data_CaGePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   96.67
_cell_angle_beta   91.35
_cell_angle_gamma   91.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGePt2
_chemical_formula_sum   'Ca1 Ge1 Pt2'
_cell_volume   72.62
_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  0.0  1.0
  Ge  Ge1  1  -0.0  0.98  0.0  1.0
  Pt  Pt2  1  0.82  0.43  0.33  1.0
  Pt  Pt3  1  0.82  0.43  0.67  1.0

Ca Ge Pt Pt