data_[Ti8Be2N10]
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 [I4]
_cell_length_a [6.6130]
_cell_length_b [6.6130]
_cell_length_c [4.1954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Ti4BeN5]
_chemical_formula_sum '[Ti8 Be2 N10]'
_cell_volume [183.4681]
_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
[
  Ti  Ti0  8  0.1041  0.7021  0.4978  1
  Be  Be1  2  0.0000  0.0000  0.0552  1
  N  N2  8  0.0941  0.7091  0.9975  1
  N  N3  2  0.0000  0.0000  0.4737  1
]