data_[Th12As12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1396]
_cell_length_b [4.2403]
_cell_length_c [13.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Th3As3N]
_chemical_formula_sum '[Th12 As12 N4]'
_cell_volume [681.4871]
_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
[
  Th  Th0  4  0.0234  0.2500  0.8445  1
  Th  Th1  4  0.1029  0.2500  0.3755  1
  Th  Th2  4  0.2364  0.2500  0.1212  1
  As  As3  4  0.0705  0.2500  0.6083  1
  As  As4  4  0.1454  0.7500  0.9845  1
  As  As5  4  0.2356  0.7500  0.2842  1
  N  N6  4  0.0588  0.2500  0.1991  1
]