data_[Sr1Al2Tl1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.0709]
_cell_length_b [7.0709]
_cell_length_c [10.7743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [SrAl2TlBr8]
_chemical_formula_sum '[Sr1 Al2 Tl1 Br8]'
_cell_volume [466.5136]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Al  Al1  2  0.3333  0.6667  0.7441  1
  Tl  Tl2  1  0.0000  0.0000  0.0000  1
  Br  Br3  6  0.0058  0.3649  0.6687  1
  Br  Br4  2  0.3333  0.6667  0.9581  1
]