data_[Ti24Be4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0322]
_cell_length_b [10.1105]
_cell_length_c [15.6990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti6BeN4]
_chemical_formula_sum '[Ti24 Be4 N16]'
_cell_volume [481.2806]
_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  0.0403  0.1535  1
  Ti  Ti1  8  0.0000  0.2221  0.5801  1
  Ti  Ti2  4  0.0000  0.3474  0.2500  1
  Ti  Ti3  4  0.0000  0.5000  0.0000  1
  Be  Be4  4  0.0000  0.3381  0.7500  1
  N  N5  8  0.0000  0.1378  0.0404  1
  N  N6  8  0.0000  0.4093  0.1232  1
]