data_[Sr6Tl3In3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [8.1847]
_cell_length_b [8.1847]
_cell_length_c [20.9644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sr2TlInBr6]
_chemical_formula_sum '[Sr6 Tl3 In3 Br18]'
_cell_volume [1216.2279]
_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
[
  Sr  Sr0  3  0.0000  0.0000  0.0146  1.0
  Sr  Sr1  3  0.0000  0.0000  0.5138  1.0
  Tl  Tl2  3  0.0000  0.0000  0.3054  1.0
  In  In3  3  0.0000  0.0000  0.8075  1.0
  Br  Br4  9  0.0667  0.7144  0.0871  1.0
  Br  Br5  9  0.0691  0.3548  0.5860  1.0
]