data_[Na3Li18Ca36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.0454]
_cell_length_b [12.0454]
_cell_length_c [16.0416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na(LiCa2)6]
_chemical_formula_sum '[Na3 Li18 Ca36]'
_cell_volume [2015.6739]
_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
[
  Na  Na0  3  0.0000  0.0000  0.0000  1.0
  Li  Li1  18  0.0359  0.4385  0.6995  1.0
  Ca  Ca2  18  0.0233  0.1888  0.8169  1.0
  Ca  Ca3  18  0.0524  0.8441  0.4094  1.0
]