data_[K6Mg3Pb3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mg  1.3100  1.5000  0.8600
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.4629]
_cell_length_b [8.4629]
_cell_length_c [21.2127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K2MgPbI6]
_chemical_formula_sum '[K6 Mg3 Pb3 I18]'
_cell_volume [1315.7137]
_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  0.0325  1.0
  K  K1  3  0.0000  0.0000  0.5360  1.0
  Mg  Mg2  3  0.0000  0.0000  0.3200  1.0
  Pb  Pb3  3  0.0000  0.0000  0.8190  1.0
  I  I4  9  0.0239  0.6084  0.0724  1.0
  I  I5  9  0.0772  0.3458  0.9122  1.0
]