data_[Er4Cu8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [16.4910]
_cell_length_b [12.7718]
_cell_length_c [7.3612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er(CuI3)2]
_chemical_formula_sum '[Er4 Cu8 I24]'
_cell_volume [1529.2434]
_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
[
  Er  Er0  4  0.0000  0.0919  0.7500  1.0
  Cu  Cu1  8  0.1122  0.4209  0.8088  1.0
  I  I2  8  0.1072  0.0755  0.1194  1.0
  I  I3  8  0.1170  0.2514  0.6372  1.0
  I  I4  8  0.1225  0.4079  0.1528  1.0
]