data_[K16Mg4I24]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.8680]
_cell_length_b [9.0005]
_cell_length_c [16.7867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K4MgI6]
_chemical_formula_sum '[K16 Mg4 I24]'
_cell_volume [2349.9726]
_cell_formula_units_Z [4]
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  0.0259  0.2973  0.8071  1
  K  K1  4  0.1507  0.1412  0.1527  1
  K  K2  4  0.2992  0.6359  0.1366  1
  K  K3  4  0.3670  0.1708  0.9592  1
  Mg  Mg4  4  0.0917  0.2375  0.3998  1
  I  I5  4  0.0049  0.3143  0.2287  1
  I  I6  4  0.0082  0.0075  0.4424  1
  I  I7  4  0.0746  0.4800  0.4950  1
  I  I8  4  0.2001  0.1990  0.7588  1
  I  I9  4  0.2621  0.1969  0.4337  1
  I  I10  4  0.3358  0.2650  0.1402  1
]