data_[Nd2S12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0725]
_cell_length_b [14.9458]
_cell_length_c [4.6483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd(S3I)2]
_chemical_formula_sum '[Nd2 S12 I4]'
_cell_volume [627.7270]
_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  2  0.0000  0.0000  0.0000  1
  S  S1  8  0.1210  0.3892  0.0436  1
  S  S2  4  0.1833  0.5000  0.8183  1
  I  I3  4  0.0000  0.1429  0.5000  1
]