data_[Nd12Si4As2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5301]
_cell_length_b [12.9881]
_cell_length_c [8.0867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Si2AsI3]
_chemical_formula_sum '[Nd12 Si4 As2 I6]'
_cell_volume [752.5276]
_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  0.2342  0.1688  0.1953  1.0
  Nd  Nd1  4  0.2270  0.5000  0.1955  1.0
  Si  Si2  4  0.0000  0.3333  0.0000  1.0
  As  As3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1664  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]