data_[Ca6Ti2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [20.3052]
_cell_length_b [3.4192]
_cell_length_c [11.1927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca3TiN3]
_chemical_formula_sum '[Ca6 Ti2 N6]'
_cell_volume [777.0889]
_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  0.3694  0.0000  0.3004  1
  Ca  Ca1  2  0.5000  0.0000  0.4935  1
  Ti  Ti2  2  0.5000  0.0000  0.7637  1
  N  N3  4  0.4277  0.0000  0.8711  1
  N  N4  2  0.5000  0.0000  0.1727  1
]