data_[K4Er4Cu4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Er  1.2400  1.7500  1.0300
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9240]
_cell_length_b [13.1205]
_cell_length_c [11.2000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KErCuI5]
_chemical_formula_sum '[K4 Er4 Cu4 I20]'
_cell_volume [1336.6766]
_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  0.3621  0.7500  1.0
  Er  Er1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.0000  0.3100  0.2500  1.0
  I  I3  8  0.1210  0.2028  0.1218  1.0
  I  I4  8  0.1907  0.4254  0.4363  1.0
  I  I5  4  0.0000  0.0877  0.7500  1.0
]