data_[Er4I12]
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 [7.6309]
_cell_length_b [13.2143]
_cell_length_c [8.0121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErI3]
_chemical_formula_sum '[Er4 I12]'
_cell_volume [767.0952]
_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  0.0000  0.1665  0.0000  1.0
  I  I1  8  0.2461  0.1781  0.7697  1.0
  I  I2  4  0.2189  0.0000  0.2320  1.0
]