data_[K2Li2Ca2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P2_1/m]
_cell_length_a [7.6443]
_cell_length_b [8.1560]
_cell_length_c [9.5536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KLiCaI4]
_chemical_formula_sum '[K2 Li2 Ca2 I8]'
_cell_volume [567.9199]
_cell_formula_units_Z [2]
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
[
  K  K0  2  0.2259  0.2500  0.0495  1.0
  Li  Li1  2  0.2475  0.7500  0.3287  1.0
  Ca  Ca2  2  0.2148  0.2500  0.5531  1.0
  I  I3  4  0.0076  0.5016  0.7155  1.0
  I  I4  2  0.4603  0.7500  0.1494  1.0
  I  I5  2  0.4815  0.7500  0.6013  1.0
]