data_[Ca6Tb4Nb2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9113]
_cell_length_b [10.2459]
_cell_length_c [5.9868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Tb2NbN6]
_chemical_formula_sum '[Ca6 Tb4 Nb2 N12]'
_cell_volume [342.2632]
_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
[
  Ca  Ca0  4  0.0000  0.1635  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Tb  Tb2  4  0.0000  0.3333  0.0000  1.0
  Nb  Nb3  2  0.0000  0.0000  0.0000  1.0
  N  N4  8  0.2269  0.8470  0.2223  1.0
  N  N5  4  0.2324  0.0000  0.7814  1.0
]