data_[Be3C6N3]
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 [R3m]
_cell_length_a [2.5763]
_cell_length_b [2.5763]
_cell_length_c [13.8075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BeC2N]
_chemical_formula_sum '[Be3 C6 N3]'
_cell_volume [79.3669]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.9367  1
  C  C1  3  0.0000  0.0000  0.0656  1
  C  C2  3  0.0000  0.0000  0.4425  1
  N  N3  3  0.0000  0.0000  0.5434  1
]