data_[Er2Bi2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.7215]
_cell_length_b [13.3910]
_cell_length_c [7.7257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [ErBiI6]
_chemical_formula_sum '[Er2 Bi2 I12]'
_cell_volume [755.2566]
_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  0.0000  0.8340  0.0000  1
  Bi  Bi1  2  0.0000  0.1662  0.0000  1
  I  I2  4  0.2257  0.9953  0.2464  1
  I  I3  4  0.2401  0.8270  0.7585  1
  I  I4  4  0.2464  0.6776  0.2414  1
]