data_[Nd12Si4S2I6]
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
  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 [7.4092]
_cell_length_b [12.8605]
_cell_length_c [8.0874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Si2SI3]
_chemical_formula_sum '[Nd12 Si4 S2 I6]'
_cell_volume [733.3633]
_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  0.2299  0.1665  0.1913  1.0
  Nd  Nd1  4  0.2315  0.5000  0.1917  1.0
  Si  Si2  4  0.0000  0.3336  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1686  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]