data_[Th8Sc4Sn4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.4961]
_cell_length_b [13.9638]
_cell_length_c [10.4891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Th2ScSnN5]
_chemical_formula_sum '[Th8 Sc4 Sn4 N20]'
_cell_volume [512.0636]
_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  0.0000  0.1170  0.6904  1
  Th  Th1  4  0.0000  0.1409  0.2844  1
  Sc  Sc2  4  0.0000  0.2173  0.0008  1
  Sn  Sn3  4  0.0000  0.4711  0.4686  1
  N  N4  4  0.0000  0.0598  0.0648  1
  N  N5  4  0.0000  0.2833  0.6592  1
  N  N6  4  0.0000  0.3098  0.3671  1
  N  N7  4  0.0000  0.3695  0.0126  1
  N  N8  4  0.0000  0.4927  0.7761  1
]