data_InGe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGe2Ru
_chemical_formula_sum   'In1 Ge2 Ru1'
_cell_volume   74.11
_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
  In  In2  1  0.55  0.55  0.2  1.0
  Ge  Ge0  1  0.55  0.55  0.38  1.0
  Ge  Ge1  1  0.0  0.0  0.58  1.0
  Ru  Ru3  1  0.0  0.0  0.12  1.0

data_InGe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InGe2Ru
_chemical_formula_sum   'In2 Ge4 Ru2'
_cell_volume   148.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  In  In0  2  0.05  0.5  0.2  1.0
  Ge  Ge1  2  0.0  0.0  0.58  1.0
  Ge  Ge2  2  0.05  0.5  0.38  1.0
  Ru  Ru3  2  0.0  0.0  0.12  1.0

In Ge Ge Ru
In Ge Ge Ru 0 1 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 2 2 + o o 2 2 o + o 