data_GePAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePAu2
_chemical_formula_sum   'Ge1 P1 Au2'
_cell_volume   71.5
_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  0.0  0.0  0.88  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.11  0.0  0.83  1.0
  Au  Au1  1  0.11  0.0  0.92  1.0

data_GePAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   GePAu2
_chemical_formula_sum   'Ge1 P1 Au2'
_cell_volume   71.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.88  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.11  0.0  0.83  1.0
  Au  Au3  1  0.11  0.0  0.92  1.0

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