data_[Be4C4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [4.4101]
_cell_length_b [5.3047]
_cell_length_c [4.2523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BeCN2]
_chemical_formula_sum '[Be4 C4 N8]'
_cell_volume [99.4793]
_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
[
  Be  Be0  4  0.0858  0.6249  0.9925  1.0
  C  C1  4  0.0679  0.1249  0.9934  1.0
  N  N2  4  0.0588  0.1032  0.3483  1.0
  N  N3  4  0.1078  0.6477  0.3911  1.0
]