data_[Be2Tl2Hg1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  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 [7.8128]
_cell_length_b [8.1262]
_cell_length_c [8.2248]
_cell_angle_alpha [81.5140]
_cell_angle_beta [73.6886]
_cell_angle_gamma [61.5704]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Be2Tl2HgBr6]
_chemical_formula_sum '[Be2 Tl2 Hg1 Br6]'
_cell_volume [440.6661]
_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
[
  Be  Be0  2  0.2985  0.7582  0.9316  1.0
  Tl  Tl1  2  0.3090  0.2203  0.7710  1.0
  Hg  Hg2  1  0.0000  0.5000  0.5000  1.0
  Br  Br3  2  0.2190  0.5449  0.0340  1.0
  Br  Br4  2  0.2525  0.9539  0.1016  1.0
  Br  Br5  2  0.3804  0.8025  0.6712  1.0
]