data_[Sr4Tl4Hg4Br20]
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
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8831]
_cell_length_b [13.1086]
_cell_length_c [10.9267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrTlHgBr5]
_chemical_formula_sum '[Sr4 Tl4 Hg4 Br20]'
_cell_volume [1294.1821]
_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  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.3410  0.2500  1.0
  Hg  Hg2  4  0.0000  0.3220  0.7500  1.0
  Br  Br3  8  0.1311  0.2105  0.6237  1.0
  Br  Br4  8  0.1740  0.4464  0.9467  1.0
  Br  Br5  4  0.0000  0.0944  0.2500  1.0
]