data_[Ti8Hg2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [20.8711]
_cell_length_b [3.3892]
_cell_length_c [14.5137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4HgBr8]
_chemical_formula_sum '[Ti8 Hg2 Br16]'
_cell_volume [793.1618]
_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
[
  Ti  Ti0  4  0.1918  0.0000  0.9922  1
  Ti  Ti1  4  0.1955  0.5000  0.4015  1
  Hg  Hg2  2  0.0000  0.0000  0.5000  1
  Br  Br3  4  0.0751  0.0000  0.2758  1
  Br  Br4  4  0.1458  0.5000  0.0728  1
  Br  Br5  4  0.1507  0.5000  0.8264  1
  Br  Br6  4  0.2047  0.5000  0.5862  1
]