data_GeMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   144.06
_cell_angle_beta   131.81
_cell_angle_gamma   61.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMo3
_chemical_formula_sum   'Ge1 Mo3'
_cell_volume   61.83
_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  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.49  1.0
  Mo  Mo2  1  0.61  0.0  0.28  1.0
  Mo  Mo3  1  0.0  0.13  0.21  1.0

data_GeMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.27
_cell_length_c   5.23
_cell_angle_alpha   114.1
_cell_angle_beta   107.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMo3
_chemical_formula_sum   'Ge1 Mo3'
_cell_volume   61.83
_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  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.33  0.72  0.33  1.0
  Mo  Mo2  1  0.51  0.51  0.51  1.0
  Mo  Mo3  1  0.79  0.92  0.92  1.0

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