data_In2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   7.45
_cell_angle_alpha   103.19
_cell_angle_beta   103.19
_cell_angle_gamma   59.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2IrCl
_chemical_formula_sum   'In2 Ir1 Cl1'
_cell_volume   94.81
_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  0.18  0.0  0.05  1.0
  In  In2  1  0.66  0.0  0.14  1.0
  Ir  Ir3  1  0.42  0.0  0.6  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_In2IrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.91
_cell_length_c   7.45
_cell_angle_alpha   103.19
_cell_angle_beta   90.0
_cell_angle_gamma   119.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2IrCl
_chemical_formula_sum   'In2 Ir1 Cl1'
_cell_volume   94.81
_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  0.34  0.86  1.0
  In  In1  1  0.0  0.82  0.95  1.0
  Ir  Ir2  1  0.0  0.58  0.4  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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