data_[Mn1Tl1Hg2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  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 [P-1]
_cell_length_a [6.9330]
_cell_length_b [7.5931]
_cell_length_c [9.2738]
_cell_angle_alpha [110.5080]
_cell_angle_beta [95.3078]
_cell_angle_gamma [97.7200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnTl(HgBr4)2]
_chemical_formula_sum '[Mn1 Tl1 Hg2 Br8]'
_cell_volume [447.9645]
_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
[
  Mn  Mn0  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg2  2  0.4821  0.7030  0.7052  1.0
  Br  Br3  2  0.1102  0.7477  0.7226  1.0
  Br  Br4  2  0.1841  0.8655  0.1552  1.0
  Br  Br5  2  0.2912  0.2584  0.0349  1.0
  Br  Br6  2  0.4473  0.2838  0.5691  1.0
]