data_[Er4I6Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [22.1872]
_cell_length_b [7.3913]
_cell_length_c [7.2626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Er2(ICl)3]
_chemical_formula_sum '[Er4 I6 Cl6]'
_cell_volume [1190.9970]
_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  0.3999  0.0182  0.9612  1
  I  I1  4  0.3380  0.6984  0.7726  1
  I  I2  2  0.5000  0.0000  0.2428  1
  Cl  Cl3  4  0.3612  0.2069  0.6640  1
  Cl  Cl4  2  0.5000  0.0000  0.7640  1
]