data_Ge2SbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   3.44
_cell_angle_alpha   106.22
_cell_angle_beta   106.22
_cell_angle_gamma   118.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2SbMo
_chemical_formula_sum   'Ge2 Sb1 Mo1'
_cell_volume   76.7
_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  0.48  0.65  0.45  1.0
  Ge  Ge1  1  0.48  0.35  0.45  1.0
  Sb  Sb3  1  0.82  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Ge2SbMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.76
_cell_length_c   5.48
_cell_angle_alpha   114.14
_cell_angle_beta   106.22
_cell_angle_gamma   94.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2SbMo
_chemical_formula_sum   'Ge2 Sb1 Mo1'
_cell_volume   76.7
_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  0.1  0.65  0.13  1.0
  Ge  Ge1  1  0.8  0.35  0.83  1.0
  Sb  Sb2  1  0.0  0.0  0.82  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Ge Ge Sb Mo
Ge Ge Sb Mo 0 1 o o o 0 2 o + + 2 3 + o o 