data_[Zr2Tl4Hg4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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/m]
_cell_length_a [7.9292]
_cell_length_b [14.0848]
_cell_length_c [9.5455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTl2(HgBr3)2]
_chemical_formula_sum '[Zr2 Tl4 Hg4 Br12]'
_cell_volume [1004.3312]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.0000  0.3318  0.5000  1.0
  Hg  Hg2  4  0.0000  0.1984  0.0000  1.0
  Br  Br3  8  0.2045  0.1332  0.6739  1.0
  Br  Br4  4  0.2063  0.0000  0.3293  1.0
]