data_[Li12Be3N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Be  1.5700  1.0500  0.5900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6083]
_cell_length_b [3.6083]
_cell_length_c [17.4176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4BeN2]
_chemical_formula_sum '[Li12 Be3 N6]'
_cell_volume [196.3883]
_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
[
  Li  Li0  6  0.0000  0.0000  0.2042  1.0
  Li  Li1  6  0.0000  0.0000  0.4066  1.0
  Be  Be2  3  0.0000  0.0000  0.0000  1.0
  N  N3  6  0.0000  0.0000  0.0878  1.0
]