data_CaPt2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   132.77
_cell_angle_beta   132.77
_cell_angle_gamma   69.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt2Au
_chemical_formula_sum   'Ca1 Pt2 Au1'
_cell_volume   73.97
_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  Ca1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.08  0.0  0.14  1.0
  Pt  Pt3  1  0.0  0.0  0.28  1.0
  Au  Au0  1  0.0  0.08  0.14  1.0

data_CaPt2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.19
_cell_angle_alpha   113.62
_cell_angle_beta   113.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt2Au
_chemical_formula_sum   'Ca1 Pt2 Au1'
_cell_volume   73.97
_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
  Pt  Pt1  1  0.72  0.0  0.72  1.0
  Pt  Pt2  1  0.86  0.0  0.94  1.0
  Au  Au3  1  0.94  0.08  0.94  1.0

Ca Pt Pt Au