data_[Er3Tl6Ga3I18]
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
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5046]
_cell_length_b [8.5046]
_cell_length_c [21.7476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ErTl2GaI6]
_chemical_formula_sum '[Er3 Tl6 Ga3 I18]'
_cell_volume [1362.2149]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6754  1.0
  Tl  Tl1  3  0.0000  0.0000  0.4714  1.0
  Tl  Tl2  3  0.0000  0.0000  0.9797  1.0
  Ga  Ga3  3  0.0000  0.0000  0.1811  1.0
  I  I4  9  0.0133  0.4066  0.4194  1.0
  I  I5  9  0.0728  0.7122  0.2576  1.0
]