data_Ge2MoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   3.99
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   92.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2MoRu
_chemical_formula_sum   'Ge2 Mo1 Ru1'
_cell_volume   62.3
_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  0.8  1.0  0.01  1.0
  Ge  Ge1  1  0.87  1.0  0.33  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.34  0.0  0.67  1.0

data_Ge2MoRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.92
_cell_length_b   3.99
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   92.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ge2MoRu
_chemical_formula_sum   'Ge2 Mo1 Ru1'
_cell_volume   62.3
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.8  0.0  0.01  1.0
  Ge  Ge1  1  0.87  0.0  0.33  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.34  0.0  0.67  1.0

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