data_[Li4Ni12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8699]
_cell_length_b [4.5747]
_cell_length_c [6.8575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNi3N]
_chemical_formula_sum '[Li4 Ni12 N4]'
_cell_volume [210.7943]
_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  0.3136  0.0924  0.4428  1
  Ni  Ni1  4  0.0507  0.0968  0.6933  1
  Ni  Ni2  4  0.1942  0.5973  0.5654  1
  Ni  Ni3  4  0.4409  0.5731  0.3204  1
  N  N4  4  0.1958  0.7169  0.3057  1
]