data_GeMo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   142.27
_cell_angle_beta   128.13
_cell_angle_gamma   65.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMo2Au
_chemical_formula_sum   'Ge1 Mo2 Au1'
_cell_volume   64.67
_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  0.0  0.49  1.0
  Mo  Mo2  1  0.0  0.25  0.26  1.0
  Mo  Mo3  1  0.0  0.0  0.07  1.0
  Au  Au0  1  0.0  0.25  0.13  1.0

data_GeMo2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.5
_cell_length_c   5.15
_cell_angle_alpha   115.94
_cell_angle_beta   108.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMo2Au
_chemical_formula_sum   'Ge1 Mo2 Au1'
_cell_volume   64.67
_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  0.51  0.51  0.51  1.0
  Mo  Mo1  1  0.74  0.99  0.99  1.0
  Mo  Mo2  1  0.93  0.93  0.93  1.0
  Au  Au3  1  0.87  0.12  0.12  1.0

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