data_BaGe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   132.18
_cell_angle_beta   106.14
_cell_angle_gamma   92.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGe2Au
_chemical_formula_sum   'Ba1 Ge2 Au1'
_cell_volume   112.69
_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  0.0  1.0
  Ge  Ge2  1  0.0  0.31  0.3  1.0
  Ge  Ge3  1  0.24  0.0  0.5  1.0
  Au  Au0  1  0.0  0.0  0.8  1.0

data_BaGe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   73.86
_cell_angle_beta   66.09
_cell_angle_gamma   66.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGe2Au
_chemical_formula_sum   'Ba1 Ge2 Au1'
_cell_volume   112.69
_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  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.76  0.5  1.0
  Ge  Ge2  1  0.31  0.0  0.98  1.0
  Au  Au3  1  0.0  0.0  0.8  1.0

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