data_CaCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuAu2
_chemical_formula_sum   'Ca1 Cu1 Au2'
_cell_volume   79.08
_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  Ca2  1  0.0  0.0  0.25  1.0
  Cu  Cu3  1  0.4  0.0  0.24  1.0
  Au  Au0  1  0.0  0.0  0.26  1.0
  Au  Au1  1  0.4  0.0  0.03  1.0

data_CaCuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuAu2
_chemical_formula_sum   'Ca1 Cu1 Au2'
_cell_volume   79.08
_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  0.25  1.0
  Cu  Cu1  1  0.4  0.0  0.24  1.0
  Au  Au2  1  0.0  0.0  0.26  1.0
  Au  Au3  1  0.4  0.0  0.03  1.0

Ca Cu Au Au
Ca Cu Au Au 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 