data_Ge2Mo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   149.77
_cell_angle_beta   149.77
_cell_angle_gamma   43.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2Mo2Au
_chemical_formula_sum   'Ge2 Mo2 Au1'
_cell_volume   86.05
_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  Ge1  1  0.0  0.82  0.25  1.0
  Ge  Ge2  1  0.82  0.0  0.25  1.0
  Mo  Mo3  1  0.0  0.0  0.77  1.0
  Mo  Mo4  1  0.0  0.0  0.21  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Ge2Mo2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   111.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ge2Mo2Au
_chemical_formula_sum   'Ge4 Mo4 Au2'
_cell_volume   172.1
_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  4  0.33  0.09  0.42  1.0
  Mo  Mo1  2  0.21  0.0  0.21  1.0
  Mo  Mo2  2  0.27  0.5  0.77  1.0
  Au  Au3  2  0.0  0.0  0.0  1.0

Ge Ge Mo Mo Au
Ge Ge Mo Mo Au 0 1 - + o 0 3 o + o 1 3 + o o 2 4 o o + 3 4 o o o 