data_[K6Ca3Sn3I18]
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
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5568]
_cell_length_b [8.5568]
_cell_length_c [21.7909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K2CaSnI6]
_chemical_formula_sum '[K6 Ca3 Sn3 I18]'
_cell_volume [1381.7311]
_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
[
  K  K0  3  0.0000  0.0000  0.0304  1.0
  K  K1  3  0.0000  0.0000  0.5292  1.0
  Ca  Ca2  3  0.0000  0.0000  0.8211  1.0
  Sn  Sn3  3  0.0000  0.0000  0.3209  1.0
  I  I4  9  0.0055  0.6069  0.0773  1.0
  I  I5  9  0.0115  0.4017  0.5761  1.0
]