data_[Ti16Be4N8]
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 [3.0488]
_cell_length_b [10.1604]
_cell_length_c [10.6023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti4BeN2]
_chemical_formula_sum '[Ti16 Be4 N8]'
_cell_volume [328.4256]
_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  0.2371  0.6093  1.0
  Ti  Ti1  4  0.0000  0.0724  0.2500  1.0
  Ti  Ti2  4  0.0000  0.5000  0.0000  1.0
  Be  Be3  4  0.0000  0.3883  0.2500  1.0
  N  N4  8  0.0000  0.1343  0.0614  1.0
]