data_[Sr4Li4Tl8Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5216]
_cell_length_b [19.2485]
_cell_length_c [14.4311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrLiTl2Br5]
_chemical_formula_sum '[Sr4 Li4 Tl8 Br20]'
_cell_volume [1256.0071]
_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  0.2026  0.0318  1.0
  Li  Li1  4  0.0000  0.4486  0.4291  1.0
  Tl  Tl2  4  0.0000  0.0939  0.6701  1.0
  Tl  Tl3  4  0.0000  0.1262  0.3316  1.0
  Br  Br4  4  0.0000  0.0421  0.0177  1.0
  Br  Br5  4  0.0000  0.2859  0.6750  1.0
  Br  Br6  4  0.0000  0.3146  0.3886  1.0
  Br  Br7  4  0.0000  0.3595  0.0058  1.0
  Br  Br8  4  0.0000  0.4933  0.7741  1.0
]