data_[Zr2Hg6Te4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3540]
_cell_length_b [8.0028]
_cell_length_c [7.2289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrHg3(TeBr3)2]
_chemical_formula_sum '[Zr2 Hg6 Te4 Br12]'
_cell_volume [862.0520]
_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
  Hg  Hg1  4  0.2500  0.2500  0.0000  1.0
  Hg  Hg2  2  0.0000  0.5000  0.0000  1.0
  Te  Te3  4  0.1855  0.5000  0.1672  1.0
  Br  Br4  8  0.1093  0.2367  0.4806  1.0
  Br  Br5  4  0.0843  0.0000  0.9043  1.0
]