data_[Li4Ca4Al4N8]
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
  Al  1.6100  1.2500  0.6750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7909]
_cell_length_b [6.8858]
_cell_length_c [5.8234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCaAlN2]
_chemical_formula_sum '[Li4 Ca4 Al4 N8]'
_cell_volume [232.2048]
_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
[
  Li  Li0  4  0.3676  0.5989  0.9083  1.0
  Ca  Ca1  4  0.0283  0.6285  0.2417  1.0
  Al  Al2  4  0.3790  0.1400  0.9267  1.0
  N  N3  4  0.2681  0.1468  0.6075  1.0
  N  N4  4  0.2885  0.6074  0.5651  1.0
]