data_[Nd2Sb6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.6464]
_cell_length_b [3.9078]
_cell_length_c [11.9128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(SbS2)3]
_chemical_formula_sum '[Nd2 Sb6 S12]'
_cell_volume [527.6914]
_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  0.3129  0.2500  0.9692  1.0
  Sb  Sb1  2  0.0953  0.7500  0.1544  1.0
  Sb  Sb2  2  0.1642  0.2500  0.5768  1.0
  Sb  Sb3  2  0.4678  0.7500  0.7095  1.0
  S  S4  2  0.1136  0.7500  0.4338  1.0
  S  S5  2  0.1180  0.7500  0.9514  1.0
  S  S6  2  0.2425  0.2500  0.1996  1.0
  S  S7  2  0.2824  0.7500  0.7797  1.0
  S  S8  2  0.3781  0.2500  0.5582  1.0
  S  S9  2  0.4643  0.7500  0.1101  1.0
]