data_[Nd10S10N2]
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 [C2/m]
_cell_length_a [12.6926]
_cell_length_b [5.6557]
_cell_length_c [7.9249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd5S5N]
_chemical_formula_sum '[Nd10 S10 N2]'
_cell_volume [539.2171]
_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  0.1489  0.0000  0.8402  1
  Nd  Nd1  4  0.1562  0.0000  0.3166  1
  Nd  Nd2  2  0.0000  0.5000  0.0000  1
  S  S3  4  0.1680  0.5000  0.8356  1
  S  S4  4  0.1747  0.5000  0.3306  1
  S  S5  2  0.0000  0.0000  0.5000  1
  N  N6  2  0.0000  0.0000  0.0000  1
]