data_[Th2V2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  V  1.6300  1.3500  0.7775
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6142]
_cell_length_b [5.9600]
_cell_length_c [6.0954]
_cell_angle_alpha [103.8924]
_cell_angle_beta [95.5027]
_cell_angle_gamma [93.3346]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ThVN3]
_chemical_formula_sum '[Th2 V2 N6]'
_cell_volume [126.4197]
_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
[
  Th  Th0  1  0.4976  0.7898  0.2864  1
  Th  Th1  1  0.6208  0.3541  0.7242  1
  V  V2  1  0.0630  0.2821  0.2563  1
  V  V3  1  0.1513  0.8283  0.7666  1
  N  N4  1  0.1105  0.4483  0.0416  1
  N  N5  1  0.1140  0.0324  0.5956  1
  N  N6  1  0.1270  0.5504  0.5303  1
  N  N7  1  0.5588  0.2041  0.3218  1
  N  N8  1  0.6716  0.8053  0.8938  1
  N  N9  1  0.9705  0.9300  0.0648  1
]