data_GeBi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   122.55
_cell_angle_beta   122.55
_cell_angle_gamma   85.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeBi2Au
_chemical_formula_sum   'Ge1 Bi2 Au1'
_cell_volume   100.85
_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
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.55  0.94  1.0
  Bi  Bi2  1  0.55  0.0  0.94  1.0
  Au  Au0  1  0.0  0.0  0.89  1.0

data_GeBi2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   132.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GeBi2Au
_chemical_formula_sum   'Ge2 Bi4 Au2'
_cell_volume   201.71
_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
  Ge  Ge0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  4  0.23  0.23  0.4  1.0
  Au  Au2  2  0.0  0.0  0.89  1.0

Ge Bi Bi Au
Ge Bi Bi Au 0 3 o o - 0 1 o - - 0 2 - o - 1 3 o + o 1 3 o o o 2 3 o o o 2 3 + o o 