data_[Nd12B4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9314]
_cell_length_b [13.4337]
_cell_length_c [6.4590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3BS6]
_chemical_formula_sum '[Nd12 B4 S24]'
_cell_volume [948.4897]
_cell_formula_units_Z [4]
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  0.1828  0.1027  0.9842  1.0
  Nd  Nd1  4  0.0000  0.3958  0.8973  1.0
  B  B2  4  0.0000  0.1941  0.5343  1.0
  S  S3  8  0.1452  0.2536  0.6614  1.0
  S  S4  8  0.1609  0.4752  0.1930  1.0
  S  S5  4  0.0000  0.0558  0.6445  1.0
  S  S6  4  0.0000  0.2068  0.2319  1.0
]