data_[Er6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0852]
_cell_length_b [4.0852]
_cell_length_c [47.4750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ErI2]
_chemical_formula_sum '[Er6 I12]'
_cell_volume [686.1460]
_cell_formula_units_Z [6]
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  3  -0.0000  -0.0000  0.5000  1.0
  Er  Er1  3  0.0000  0.0000  0.0000  1.0
  I  I2  6  0.0000  0.0000  0.2078  1.0
  I  I3  6  0.0000  0.0000  0.3745  1.0
]