data_[Nd12As2Ir4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  As  2.1800  1.1500  0.6600
  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 [18.8741]
_cell_length_b [4.1595]
_cell_length_c [8.8069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6AsIr2Cl3]
_chemical_formula_sum '[Nd12 As2 Ir4 Cl6]'
_cell_volume [667.4671]
_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  4  0.0153  0.0000  0.2435  1.0
  Nd  Nd1  4  0.1646  0.5000  0.1184  1.0
  Nd  Nd2  4  0.1761  0.5000  0.5627  1.0
  As  As3  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir4  4  0.1683  0.0000  0.3359  1.0
  Cl  Cl5  4  0.1562  0.0000  0.8365  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]