data_[Pb4Se4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.7664]
_cell_length_b [3.5439]
_cell_length_c [10.5671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [PbSeN]
_chemical_formula_sum '[Pb4 Se4 N4]'
_cell_volume [252.8570]
_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
[
  Pb  Pb0  2  0.0027  0.5000  0.6872  1
  Pb  Pb1  2  0.3396  0.5000  0.0012  1
  Se  Se2  2  0.2176  0.5000  0.4323  1
  Se  Se3  2  0.3220  0.0000  0.2679  1
  N  N4  2  0.1757  0.0000  0.1054  1
  N  N5  2  0.1829  0.0000  0.5840  1
]