data_[Er8H4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.0209]
_cell_length_b [3.9139]
_cell_length_c [6.8017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2HI2]
_chemical_formula_sum '[Er8 H4 I8]'
_cell_volume [583.4597]
_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  0.1893  0.5000  0.3967  1.0
  Er  Er1  4  0.1895  0.0000  0.8948  1.0
  H  H2  4  0.2110  0.0000  0.5655  1.0
  I  I3  4  0.0931  0.5000  0.6971  1.0
  I  I4  4  0.0943  0.0000  0.1995  1.0
]