data_BaCaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   139.79
_cell_angle_beta   139.79
_cell_angle_gamma   58.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaAu2
_chemical_formula_sum   'Ba1 Ca1 Au2'
_cell_volume   117.4
_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  Ba2  1  0.0  0.26  0.87  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.26  0.0  0.87  1.0
  Au  Au1  1  0.0  0.0  0.75  1.0

data_BaCaAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.57
_cell_angle_alpha   110.11
_cell_angle_beta   110.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaAu2
_chemical_formula_sum   'Ba1 Ca1 Au2'
_cell_volume   117.4
_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  Ba0  1  0.39  0.26  0.39  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.13  0.0  0.39  1.0
  Au  Au3  1  0.25  0.0  0.25  1.0

Ba Ca Au Au
Ba Ca Au Au 0 3 o o o 1 3 o o - 2 3 o o o 