data_[Th2Ta1Mo1N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ta  1.5000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.5551]
_cell_length_b [5.5551]
_cell_length_c [4.6693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Th2TaMoN6]
_chemical_formula_sum '[Th2 Ta1 Mo1 N6]'
_cell_volume [144.0880]
_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  0.0052  1
  Ta  Ta1  1  0.5000  0.5000  0.5918  1
  Mo  Mo2  1  0.0000  0.0000  0.5830  1
  N  N3  4  0.2479  0.2479  0.7194  1
  N  N4  1  0.0000  0.0000  0.1994  1
  N  N5  1  0.5000  0.5000  0.1844  1
]