data_[Er2I6]
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 [P2_1/m]
_cell_length_a [9.4364]
_cell_length_b [4.0269]
_cell_length_c [10.6660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ErI3]
_chemical_formula_sum '[Er2 I6]'
_cell_volume [373.0473]
_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  2  0.3913  0.2500  0.6699  1.0
  I  I1  2  0.1718  0.7500  0.7172  1.0
  I  I2  2  0.3108  0.7500  0.4297  1.0
  I  I3  2  0.3845  0.2500  0.1421  1.0
]