data_Ca2AgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   5.05
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   97.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgAu
_chemical_formula_sum   'Ca2 Ag1 Au1'
_cell_volume   102.91
_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  Ca2  1  0.86  0.0  0.83  1.0
  Ca  Ca3  1  0.81  0.52  0.96  1.0
  Ag  Ag0  1  0.99  0.0  0.34  1.0
  Au  Au1  1  0.95  0.52  0.43  1.0

data_Ca2AgAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   5.05
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   97.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgAu
_chemical_formula_sum   'Ca2 Ag1 Au1'
_cell_volume   102.91
_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  0.81  0.52  0.96  1.0
  Ca  Ca1  1  0.86  0.0  0.83  1.0
  Ag  Ag2  1  0.99  0.0  0.34  1.0
  Au  Au3  1  0.95  0.52  0.43  1.0

Ca Ca Ag Au