data_CaGePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.6
_cell_angle_alpha   112.75
_cell_angle_beta   112.75
_cell_angle_gamma   58.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGePt2
_chemical_formula_sum   'Ca1 Ge1 Pt2'
_cell_volume   82.91
_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  0.58  0.0  0.51  1.0
  Pt  Pt2  1  0.02  0.0  0.08  1.0
  Pt  Pt3  1  0.14  0.0  0.94  1.0

data_CaGePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.39
_cell_length_c   5.6
_cell_angle_alpha   112.75
_cell_angle_beta   90.0
_cell_angle_gamma   119.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGePt2
_chemical_formula_sum   'Ca1 Ge1 Pt2'
_cell_volume   82.91
_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  0.42  0.49  1.0
  Pt  Pt2  1  0.0  0.86  0.06  1.0
  Pt  Pt3  1  0.0  0.98  0.92  1.0

Ca Ge Pt Pt