data_InReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   128.23
_cell_angle_beta   128.23
_cell_angle_gamma   76.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InReRu2
_chemical_formula_sum   'In1 Re1 Ru2'
_cell_volume   62.62
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.7  1.0
  Ru  Ru2  1  0.0  0.06  0.85  1.0
  Ru  Ru3  1  0.06  0.0  0.85  1.0

data_InReRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   128.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InReRu2
_chemical_formula_sum   'In2 Re2 Ru4'
_cell_volume   125.25
_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  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.7  1.0
  Ru  Ru2  4  0.47  0.47  0.8  1.0

In Re Ru Ru
In Re Ru Ru 0 2 o o - 0 3 o o - 1 2 o o o 1 3 o o o 2 3 o o o 