data_InGaRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   134.59
_cell_angle_beta   134.59
_cell_angle_gamma   66.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGaRu2
_chemical_formula_sum   'In1 Ga1 Ru2'
_cell_volume   63.5
_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  In1  1  0.94  0.0  0.11  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.21  1.0
  Ru  Ru3  1  0.0  0.94  0.11  1.0

data_InGaRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   5.03
_cell_angle_alpha   112.71
_cell_angle_beta   112.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGaRu2
_chemical_formula_sum   'In1 Ga1 Ru2'
_cell_volume   63.5
_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  In0  1  0.11  0.17  0.17  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.17  0.11  0.17  1.0
  Ru  Ru3  1  0.21  0.21  0.21  1.0

In Ga Ru Ru
In Ga Ru Ru 0 3 + - o 0 2 + o o 0 1 + o o 1 3 o - o 2 3 o - o 