data_[Er4I4Cl4]
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 [C2/m]
_cell_length_a [16.8866]
_cell_length_b [3.9070]
_cell_length_c [6.7624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErICl]
_chemical_formula_sum '[Er4 I4 Cl4]'
_cell_volume [425.8491]
_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  0.2484  0.0000  0.2838  1
  I  I1  4  0.1098  0.5000  0.3037  1
  Cl  Cl2  4  0.1664  0.0000  0.8569  1
]