data_[Er8Ge4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.5774]
_cell_length_b [4.1362]
_cell_length_c [14.5868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.5074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2GeI3]
_chemical_formula_sum '[Er8 Ge4 I12]'
_cell_volume [957.8751]
_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  0.0996  0.5000  0.7286  1
  Er  Er1  4  0.1255  0.0000  0.4444  1
  Ge  Ge2  4  0.0619  0.5000  0.5013  1
  I  I3  4  0.0367  0.0000  0.8195  1
  I  I4  4  0.1823  0.5000  0.3437  1
  I  I5  4  0.2387  0.0000  0.8460  1
]