data_[K6Ti2Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7459]
_cell_length_b [8.1719]
_cell_length_c [13.5150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3TiBr6]
_chemical_formula_sum '[K6 Ti2 Br12]'
_cell_volume [705.9494]
_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
[
  K  K0  4  0.2179  0.5803  0.2463  1.0
  K  K1  2  0.5000  0.0000  0.5000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.0977  0.7282  0.9367  1.0
  Br  Br4  4  0.2209  0.1703  0.9438  1.0
  Br  Br5  4  0.3321  0.5336  0.7180  1.0
]