data_Ba2GeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GeAu
_chemical_formula_sum   'Ba2 Ge1 Au1'
_cell_volume   157.89
_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  0.0  0.0  0.03  1.0
  Ba  Ba2  1  0.41  0.41  0.5  1.0
  Ge  Ge3  1  0.0  0.0  0.65  1.0
  Au  Au0  1  0.41  0.41  0.86  1.0

data_Ba2GeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2GeAu
_chemical_formula_sum   'Ba4 Ge2 Au2'
_cell_volume   315.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.03  1.0
  Ba  Ba1  2  0.41  0.0  0.5  1.0
  Ge  Ge2  2  0.0  0.0  0.65  1.0
  Au  Au3  2  0.41  0.0  0.86  1.0

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