data_[Er2Tl2Sn2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.0272]
_cell_length_b [8.0272]
_cell_length_c [15.2437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [ErTlSnI6]
_chemical_formula_sum '[Er2 Tl2 Sn2 I12]'
_cell_volume [850.6545]
_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  0.3333  0.6667  0.2500  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  2  0.3333  0.6667  0.7500  1.0
  I  I3  12  0.0167  0.3709  0.1342  1.0
]