data_[Nd12S8N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.2181]
_cell_length_b [7.7341]
_cell_length_c [5.6243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3S2N]
_chemical_formula_sum '[Nd12 S8 N4]'
_cell_volume [618.4718]
_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  0.1363  0.3283  0.5064  1
  Nd  Nd1  4  0.0000  0.1485  0.0023  1
  S  S2  8  0.1756  0.3100  0.0048  1
  N  N3  4  0.0000  0.1528  0.5172  1
]