data_[Nd8As2S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.8399]
_cell_length_b [5.8399]
_cell_length_c [11.6498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd4AsS3]
_chemical_formula_sum '[Nd8 As2 S6]'
_cell_volume [397.3105]
_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  0.0000  0.0000  0.2494  1.0
  Nd  Nd1  4  0.0000  0.5000  0.0000  1.0
  As  As2  2  0.0000  0.0000  0.5000  1.0
  S  S3  4  0.0000  0.5000  0.2500  1.0
  S  S4  2  0.0000  0.0000  0.0000  1.0
]