data_[Er8I12]
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 [C2/m]
_cell_length_a [19.8364]
_cell_length_b [4.0301]
_cell_length_c [12.0869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2I3]
_chemical_formula_sum '[Er8 I12]'
_cell_volume [790.9543]
_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  0.0652  0.5000  0.9614  1.0
  Er  Er1  4  0.1278  0.0000  0.2716  1.0
  I  I2  4  0.0333  0.0000  0.7410  1.0
  I  I3  4  0.1676  0.5000  0.5019  1.0
  I  I4  4  0.2107  0.0000  0.1207  1.0
]