data_[K8Mg4Cu4I20]
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
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4681]
_cell_length_b [20.8030]
_cell_length_c [14.7600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2MgCuI5]
_chemical_formula_sum '[K8 Mg4 Cu4 I20]'
_cell_volume [1371.9245]
_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  0.0000  0.1198  0.6968  1.0
  K  K1  4  0.0000  0.1240  0.3258  1.0
  Mg  Mg2  4  0.0000  0.2044  0.0226  1.0
  Cu  Cu3  4  0.0000  0.4350  0.4269  1.0
  I  I4  4  0.0000  0.0635  0.0230  1.0
  I  I5  4  0.0000  0.2942  0.6590  1.0
  I  I6  4  0.0000  0.3023  0.3811  1.0
  I  I7  4  0.0000  0.3429  0.0123  1.0
  I  I8  4  0.0000  0.4981  0.2765  1.0
]