data_[Th2Nb1Cr1N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Nb  1.6000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.4723]
_cell_length_b [5.4723]
_cell_length_c [4.6058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Th2NbCrN6]
_chemical_formula_sum '[Th2 Nb1 Cr1 N6]'
_cell_volume [137.9265]
_cell_formula_units_Z [1]
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  2  0.0000  0.5000  0.0102  1
  Nb  Nb1  1  0.5000  0.5000  0.5852  1
  Cr  Cr2  1  0.0000  0.0000  0.5826  1
  N  N3  4  0.2417  0.2417  0.7153  1
  N  N4  1  0.0000  0.0000  0.2236  1
  N  N5  1  0.5000  0.5000  0.1739  1
]