data_[Sr4Tl4In8Br20]
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 [Cmc2_1]
_cell_length_a [4.5775]
_cell_length_b [19.3645]
_cell_length_c [17.0450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrTlIn2Br5]
_chemical_formula_sum '[Sr4 Tl4 In8 Br20]'
_cell_volume [1510.8663]
_cell_formula_units_Z [4]
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  4  0.0000  0.2567  0.0342  1.0
  Tl  Tl1  4  0.0000  0.4395  0.4378  1.0
  In  In2  4  0.0000  0.0584  0.6596  1.0
  In  In3  4  0.0000  0.1458  0.2536  1.0
  Br  Br4  4  0.0000  0.0989  0.0648  1.0
  Br  Br5  4  0.0000  0.2330  0.6571  1.0
  Br  Br6  4  0.0000  0.2642  0.4159  1.0
  Br  Br7  4  0.0000  0.4136  0.0316  1.0
  Br  Br8  4  0.0000  0.4648  0.7694  1.0
]