data_[Li3Ca18Cl36]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7163]
_cell_length_b [11.7163]
_cell_length_c [13.0512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiCa6Cl12]
_chemical_formula_sum '[Li3 Ca18 Cl36]'
_cell_volume [1551.5358]
_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
[
  Li  Li0  3  0.0000  0.0000  0.0000  1
  Ca  Ca1  18  0.0488  0.7786  0.6862  1
  Cl  Cl2  18  0.0291  0.8268  0.8936  1
  Cl  Cl3  18  0.0303  0.8326  0.3818  1
]