data_[K6La2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  La  1.1000  1.9500  1.1720
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4874]
_cell_length_b [9.1925]
_cell_length_c [14.8611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3LaI6]
_chemical_formula_sum '[K6 La2 I12]'
_cell_volume [967.4756]
_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  0.2959  0.5919  0.2573  1.0
  K  K1  2  0.5000  0.0000  0.5000  1.0
  La  La2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0899  0.5573  0.7354  1.0
  I  I4  4  0.2439  0.2089  0.5789  1.0
  I  I5  4  0.3669  0.6786  0.5654  1.0
]