data_[Tl4Ga2Hg2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8292]
_cell_length_b [8.6446]
_cell_length_c [7.3115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Tl2GaHgSe4]
_chemical_formula_sum '[Tl4 Ga2 Hg2 Se8]'
_cell_volume [466.2542]
_cell_formula_units_Z [2]
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  2  0.0000  0.2246  0.0000  1.0
  Tl  Tl1  2  0.0000  0.4217  0.5000  1.0
  Ga  Ga2  2  0.0000  0.7385  0.0000  1.0
  Hg  Hg3  2  0.0000  0.9568  0.5000  1.0
  Se  Se4  4  0.1859  0.9046  0.9699  1.0
  Se  Se5  4  0.2080  0.6185  0.4047  1.0
]