data_[Li2Ca8B6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [7.1196]
_cell_length_b [7.1196]
_cell_length_c [7.1196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [LiCa4(BN2)3]
_chemical_formula_sum '[Li2 Ca8 B6 N12]'
_cell_volume [360.8759]
_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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  8  0.2500  0.2500  0.2500  1.0
  B  B2  6  0.0000  0.0000  0.5000  1.0
  N  N3  12  0.0000  0.0000  0.3117  1.0
]