data_[Nd12P2S6N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
  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 [17.3862]
_cell_length_b [3.9049]
_cell_length_c [8.0202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6PS3N2]
_chemical_formula_sum '[Nd12 P2 S6 N4]'
_cell_volume [525.5509]
_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  0.0155  0.0000  0.2574  1.0
  Nd  Nd1  4  0.1694  0.5000  0.1154  1.0
  Nd  Nd2  4  0.1776  0.5000  0.5638  1.0
  P  P3  2  0.0000  0.5000  0.0000  1.0
  S  S4  4  0.1626  0.0000  0.8304  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  N  N6  4  0.1702  0.0000  0.3367  1.0
]