data_[Ti16B4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0543]
_cell_length_b [9.9380]
_cell_length_c [10.2511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti4BN2]
_chemical_formula_sum '[Ti16 B4 N8]'
_cell_volume [311.1595]
_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
[
  Ti  Ti0  8  0.0000  0.2302  0.6159  1.0
  Ti  Ti1  4  0.0000  0.0571  0.2500  1.0
  Ti  Ti2  4  0.0000  0.5000  0.0000  1.0
  B  B3  4  0.0000  0.3932  0.2500  1.0
  N  N4  8  0.0000  0.1359  0.0634  1.0
]