data_[K4Ca2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0572]
_cell_length_b [4.7760]
_cell_length_c [9.3537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2CaI4]
_chemical_formula_sum '[K4 Ca2 I8]'
_cell_volume [634.8512]
_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  4  0.1920  0.5000  0.6796  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.0956  0.0000  0.3743  1.0
  I  I3  4  0.1393  0.5000  0.0168  1.0
]