data_GeAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.02
_cell_angle_alpha   98.64
_cell_angle_beta   98.64
_cell_angle_gamma   34.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeAu3
_chemical_formula_sum   'Ge1 Au3'
_cell_volume   73.26
_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
  Au  Au0  1  0.5  0.0  0.48  1.0
  Au  Au1  1  0.14  0.0  0.23  1.0
  Au  Au2  1  0.87  0.0  0.73  1.0

data_GeAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.02
_cell_length_c   5.13
_cell_angle_alpha   98.64
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeAu3
_chemical_formula_sum   'Ge1 Au3'
_cell_volume   73.26
_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  Ge0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.23  0.14  1.0
  Au  Au2  1  0.0  0.48  0.5  1.0
  Au  Au3  1  0.0  0.73  0.87  1.0

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