data_Ge4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88
_cell_length_b   7.88
_cell_length_c   7.88
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge4Mo
_chemical_formula_sum   'Ge16 Mo4'
_cell_volume   376.13
_cell_formula_units_Z   4
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  0.01  0.99  0.99  1.0
  Ge  Ge1  1  0.99  0.01  0.99  1.0
  Ge  Ge2  1  0.99  0.99  0.01  1.0
  Ge  Ge3  1  0.56  0.56  0.56  1.0
  Ge  Ge4  1  0.98  0.0  0.0  1.0
  Ge  Ge5  1  0.11  0.0  0.0  1.0
  Ge  Ge6  1  0.0  0.11  0.0  1.0
  Ge  Ge7  1  0.0  0.98  0.0  1.0
  Ge  Ge8  1  0.0  0.0  0.11  1.0
  Ge  Ge9  1  0.0  0.0  0.98  1.0
  Ge  Ge10  1  0.27  0.55  0.0  1.0
  Ge  Ge11  1  0.27  0.0  0.55  1.0
  Ge  Ge12  1  0.55  0.27  0.0  1.0
  Ge  Ge13  1  0.0  0.27  0.55  1.0
  Ge  Ge14  1  0.0  0.55  0.27  1.0
  Ge  Ge15  1  0.55  0.0  0.27  1.0
  Mo  Mo16  1  0.54  0.46  0.46  1.0
  Mo  Mo17  1  0.46  0.54  0.46  1.0
  Mo  Mo18  1  0.46  0.46  0.54  1.0
  Mo  Mo19  1  0.09  0.09  0.09  1.0

data_Ge4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.86
_cell_length_b   12.86
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ge4Mo
_chemical_formula_sum   'Ge48 Mo12'
_cell_volume   1128.4
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.0  0.27  0.27  1.0
  Ge  Ge1  9  0.01  0.01  0.99  1.0
  Ge  Ge2  9  0.02  0.01  1.0  1.0
  Ge  Ge3  9  0.07  0.04  0.04  1.0
  Ge  Ge4  3  0.0  0.0  0.56  1.0
  Mo  Mo5  9  0.06  0.03  0.49  1.0
  Mo  Mo6  3  0.0  0.0  0.09  1.0

Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Mo Mo Mo Mo