data_[Ca8Nb4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6243]
_cell_length_b [5.1796]
_cell_length_c [6.3901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2NbN3]
_chemical_formula_sum '[Ca8 Nb4 N12]'
_cell_volume [335.0681]
_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
[
  Ca  Ca0  8  0.1717  0.4991  0.0863  1.0
  Nb  Nb1  4  0.0000  0.0593  0.2500  1.0
  N  N2  8  0.1425  0.0037  0.0702  1.0
  N  N3  4  0.0000  0.4215  0.2500  1.0
]