data_[Li18Ca6Ni6N18]
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
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6355]
_cell_length_b [5.6355]
_cell_length_c [18.6309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3CaNiN3]
_chemical_formula_sum '[Li18 Ca6 Ni6 N18]'
_cell_volume [512.4199]
_cell_formula_units_Z [6]
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  18  0.0202  0.6356  0.8692  1
  Ca  Ca1  6  0.0000  0.0000  0.3359  1
  Ni  Ni2  6  0.0000  0.0000  0.0692  1
  N  N3  18  0.0065  0.6946  0.0871  1
]