data_[Hg4Te4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2/c]
_cell_length_a [9.8543]
_cell_length_b [5.7831]
_cell_length_c [17.3567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [HgTeBr3]
_chemical_formula_sum '[Hg4 Te4 Br12]'
_cell_volume [837.6651]
_cell_formula_units_Z [4]
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
[
  Hg  Hg0  4  0.1803  0.1046  0.1173  1
  Te  Te1  4  0.3904  0.4660  0.1516  1
  Br  Br2  4  0.1409  0.1751  0.4686  1
  Br  Br3  4  0.2134  0.2717  0.7172  1
  Br  Br4  4  0.4438  0.2321  0.3964  1
]