data_GeTeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   6.73
_cell_angle_alpha   107.02
_cell_angle_beta   107.02
_cell_angle_gamma   58.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTeAu2
_chemical_formula_sum   'Ge1 Te1 Au2'
_cell_volume   90.19
_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  Ge2  1  0.42  0.0  0.45  1.0
  Te  Te3  1  0.76  0.0  0.48  1.0
  Au  Au0  1  0.84  0.0  0.23  1.0
  Au  Au1  1  0.07  0.0  0.67  1.0

data_GeTeAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.08
_cell_length_c   6.73
_cell_angle_alpha   107.02
_cell_angle_beta   90.0
_cell_angle_gamma   119.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTeAu2
_chemical_formula_sum   'Ge1 Te1 Au2'
_cell_volume   90.19
_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  0.58  0.55  1.0
  Te  Te1  1  0.0  0.24  0.52  1.0
  Au  Au2  1  0.0  0.16  0.77  1.0
  Au  Au3  1  0.0  0.93  0.33  1.0

Ge Te Au Au
Ge Te Au Au 0 1 o o o 1 3 + o o 1 2 o o o 