data_IrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   10.54
_cell_length_c   28.27
_cell_angle_alpha   90.0
_cell_angle_beta   93.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrCl3
_chemical_formula_sum   'Ir4 Cl12'
_cell_volume   1809.73
_cell_formula_units_Z   4
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
  Ir  Ir0  1  0.89  0.97  0.15  1.0
  Ir  Ir1  1  0.89  0.64  0.15  1.0
  Ir  Ir2  1  0.39  0.47  0.15  1.0
  Ir  Ir3  1  0.39  0.14  0.15  1.0
  Cl  Cl4  1  0.08  0.48  0.19  1.0
  Cl  Cl5  1  0.08  0.13  0.19  1.0
  Cl  Cl6  1  0.06  0.81  0.19  1.0
  Cl  Cl7  1  0.58  0.98  0.19  1.0
  Cl  Cl8  1  0.58  0.63  0.19  1.0
  Cl  Cl9  1  0.56  0.31  0.19  1.0
  Cl  Cl10  1  0.23  0.31  0.1  1.0
  Cl  Cl11  1  0.2  0.98  0.1  1.0
  Cl  Cl12  1  0.2  0.63  0.1  1.0
  Cl  Cl13  1  0.73  0.81  0.1  1.0
  Cl  Cl14  1  0.7  0.48  0.1  1.0
  Cl  Cl15  1  0.7  0.13  0.1  1.0

Cl Cl Cl Cl Cl Cl Ir Ir 0 7 o - o 0 6 o o o 1 6 o + o 1 7 - o o 2 7 o o o 2 6 + o o 3 7 - o o 3 6 o o o 4 6 + o o 4 7 o - o 5 7 o o o 5 6 o + o 
data_IrCl3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.09
_cell_length_b   10.54
_cell_length_c   28.27
_cell_angle_alpha   90.0
_cell_angle_beta   93.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   IrCl3
_chemical_formula_sum   'Ir4 Cl12'
_cell_volume   1809.73
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Ir  Ir0  4  0.0  0.17  0.0  1.0
  Cl  Cl1  8  0.19  0.32  0.05  1.0
  Cl  Cl2  4  0.16  0.0  0.05  1.0
