data_[Nd12H2Ir4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0092]
_cell_length_b [12.0974]
_cell_length_c [7.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6HIr2Cl3]
_chemical_formula_sum '[Nd12 H2 Ir4 Cl6]'
_cell_volume [637.6146]
_cell_formula_units_Z [2]
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
[
  Nd  Nd0  8  0.2355  0.1667  0.2072  1.0
  Nd  Nd1  4  0.2360  0.5000  0.2047  1.0
  Ir  Ir2  4  0.0000  0.3332  0.0000  1.0
  H  H3  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1690  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]