data_Ba2GeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   8.61
_cell_angle_alpha   107.52
_cell_angle_beta   107.52
_cell_angle_gamma   66.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GeAu
_chemical_formula_sum   'Ba2 Ge1 Au1'
_cell_volume   153.15
_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  0.62  0.0  0.07  1.0
  Ba  Ba2  1  0.95  0.0  0.96  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.29  0.0  0.02  1.0

data_Ba2GeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   8.44
_cell_angle_alpha   94.98
_cell_angle_beta   103.55
_cell_angle_gamma   113.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GeAu
_chemical_formula_sum   'Ba2 Ge1 Au1'
_cell_volume   153.15
_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  0.55  0.0  0.93  1.0
  Ba  Ba1  1  0.99  0.0  0.04  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.27  0.0  0.98  1.0

Ba Ba Ge Au