data_[K6Ti3Hg3Br18]
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 [R3]
_cell_length_a [8.0271]
_cell_length_b [8.0271]
_cell_length_c [21.6368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K2TiHgBr6]
_chemical_formula_sum '[K6 Ti3 Hg3 Br18]'
_cell_volume [1207.3793]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0010  1.0
  K  K1  3  0.0000  0.0000  0.4757  1.0
  Ti  Ti2  3  0.0000  0.0000  0.6694  1.0
  Hg  Hg3  3  0.0000  0.0000  0.1785  1.0
  Br  Br4  9  0.0074  0.7471  0.6006  1.0
  Br  Br5  9  0.0754  0.4072  0.4039  1.0
]