data_[Nd2Nb8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8646]
_cell_length_b [6.9506]
_cell_length_c [8.8542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd(NbS2)4]
_chemical_formula_sum '[Nd2 Nb8 S16]'
_cell_volume [570.2150]
_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  0.5000  0.5000  1
  Nb  Nb1  4  0.0000  0.2063  0.0000  1
  Nb  Nb2  4  0.2249  0.0000  0.9936  1
  S  S3  8  0.2292  0.7534  0.7761  1
  S  S4  4  0.0024  0.5000  0.1843  1
  S  S5  4  0.0383  0.0000  0.2558  1
]