data_[Er12I14]
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 [23.5259]
_cell_length_b [3.9832]
_cell_length_c [12.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6I7]
_chemical_formula_sum '[Er12 I14]'
_cell_volume [1046.3376]
_cell_formula_units_Z [2]
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  0.1074  0.0000  0.6898  1.0
  Er  Er1  4  0.1834  0.5000  0.9584  1.0
  Er  Er2  4  0.2459  0.5000  0.7653  1.0
  I  I3  4  0.0566  0.0000  0.8593  1.0
  I  I4  4  0.1427  0.5000  0.1701  1.0
  I  I5  4  0.1784  0.0000  0.5456  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]