data_Ba2CrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   5.15
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrAu
_chemical_formula_sum   'Ba2 Cr1 Au1'
_cell_volume   108.2
_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  0.8  0.57  0.0  1.0
  Ba  Ba2  1  0.8  0.0  0.92  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.57  0.92  1.0

data_Ba2CrAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.15
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrAu
_chemical_formula_sum   'Ba2 Cr1 Au1'
_cell_volume   108.2
_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  0.8  0.0  0.92  1.0
  Ba  Ba1  1  0.8  0.57  -0.0  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.57  0.92  1.0

Ba Ba Cr Au
Ba Ba Cr Au 0 3 + o - 1 2 + o + 