data_[Tl8Hg4H4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6227]
_cell_length_b [19.1040]
_cell_length_c [13.7204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2HgHBr5]
_chemical_formula_sum '[Tl8 Hg4 H4 Br20]'
_cell_volume [1211.6869]
_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
[
  Tl  Tl0  4  0.0000  0.1185  0.7105  1.0
  Tl  Tl1  4  0.0000  0.1232  0.2689  1.0
  Hg  Hg2  4  0.0000  0.3998  0.4757  1.0
  H  H3  4  0.0000  0.2802  0.0329  1.0
  Br  Br4  4  0.0000  0.0353  0.0520  1.0
  Br  Br5  4  0.0000  0.2965  0.3382  1.0
  Br  Br6  4  0.0000  0.3041  0.6289  1.0
  Br  Br7  4  0.0000  0.3526  0.0028  1.0
  Br  Br8  4  0.0000  0.4932  0.3140  1.0
]