data_In2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.27
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   91.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2RuCl
_chemical_formula_sum   'In2 Ru1 Cl1'
_cell_volume   84.76
_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  0.22  0.64  0.35  1.0
  In  In2  1  0.9  0.64  0.43  1.0
  Ru  Ru3  1  0.56  0.0  0.89  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_In2RuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.33
_cell_length_c   7.78
_cell_angle_alpha   91.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2RuCl
_chemical_formula_sum   'In2 Ru1 Cl1'
_cell_volume   84.76
_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  0.36  0.1  0.57  1.0
  In  In1  1  0.36  0.78  0.65  1.0
  Ru  Ru2  1  0.0  0.44  0.11  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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