data_Ba2CaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaAu
_chemical_formula_sum   'Ba2 Ca1 Au1'
_cell_volume   160.91
_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
  Ba  Ba1  1  0.09  0.88  0.27  1.0
  Ba  Ba2  1  0.09  0.12  0.27  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.18  0.0  0.0  1.0

data_Ba2CaAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.53
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2CaAu
_chemical_formula_sum   'Ba2 Ca1 Au1'
_cell_volume   160.93
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ba  Ba0  2  0.27  0.12  0.09  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  -0.0  0.0  0.18  1.0

Ba Ba Ca Au