data_[Cs4Ti2Hg4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [8.6031]
_cell_length_b [15.1386]
_cell_length_c [8.3354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Ti(HgBr3)2]
_chemical_formula_sum '[Cs4 Ti2 Hg4 Br12]'
_cell_volume [983.9387]
_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
[
  Cs  Cs0  4  0.0000  0.3321  0.5000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg2  4  0.0000  0.1968  0.0000  1.0
  Br  Br3  8  0.2001  0.1182  0.6971  1.0
  Br  Br4  4  0.1614  0.0000  0.3050  1.0
]