data_[Na8Li4Ca4I20]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5628]
_cell_length_b [19.8387]
_cell_length_c [16.6932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2LiCaI5]
_chemical_formula_sum '[Na8 Li4 Ca4 I20]'
_cell_volume [1511.0553]
_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
[
  Na  Na0  4  0.0000  0.0387  0.3956  1.0
  Na  Na1  4  0.0000  0.0776  0.6605  1.0
  Li  Li2  4  0.0000  0.3698  0.4056  1.0
  Ca  Ca3  4  0.0000  0.2650  0.0201  1.0
  I  I4  4  0.0000  0.1079  0.9985  1.0
  I  I5  4  0.0000  0.2284  0.3862  1.0
  I  I6  4  0.0000  0.2359  0.6492  1.0
  I  I7  4  0.0000  0.4239  0.0228  1.0
  I  I8  4  0.0000  0.4689  0.2855  1.0
]