data_[K1Ti1Hg2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P-1]
_cell_length_a [7.0243]
_cell_length_b [7.4423]
_cell_length_c [9.1881]
_cell_angle_alpha [113.3753]
_cell_angle_beta [90.5092]
_cell_angle_gamma [97.2236]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KTi(HgBr4)2]
_chemical_formula_sum '[K1 Ti1 Hg2 Br8]'
_cell_volume [436.4953]
_cell_formula_units_Z [1]
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
[
  K  K0  1  0.0000  0.0000  0.5000  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.4735  0.7072  0.7142  1.0
  Br  Br3  2  0.0879  0.7383  0.7236  1.0
  Br  Br4  2  0.1419  0.8147  0.1361  1.0
  Br  Br5  2  0.3347  0.2234  0.0207  1.0
  Br  Br6  2  0.4423  0.2738  0.5607  1.0
]