data_[Er3Tl3In6Br18]
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
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1374]
_cell_length_b [8.1374]
_cell_length_c [20.9678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ErTl(InBr3)2]
_chemical_formula_sum '[Er3 Tl3 In6 Br18]'
_cell_volume [1202.4213]
_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  0.6764  1.0
  Tl  Tl1  3  0.0000  0.0000  0.1855  1.0
  In  In2  3  0.0000  0.0000  0.4749  1.0
  In  In3  3  0.0000  0.0000  0.9838  1.0
  Br  Br4  9  0.0255  0.4023  0.4141  1.0
  Br  Br5  9  0.0702  0.6832  0.2587  1.0
]