data_[K6Ti2Br14]
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 [Cm]
_cell_length_a [9.9432]
_cell_length_b [10.6836]
_cell_length_c [7.9279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K3TiBr7]
_chemical_formula_sum '[K6 Ti2 Br14]'
_cell_volume [812.0529]
_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  0.4938  0.2814  0.5172  1
  K  K1  2  0.4957  0.0000  0.0648  1
  Ti  Ti2  2  0.0116  0.0000  0.0238  1
  Br  Br3  4  0.1675  0.1661  0.2046  1
  Br  Br4  4  0.3609  0.3300  0.8514  1
  Br  Br5  2  0.0549  0.5000  0.4794  1
  Br  Br6  2  0.1631  0.0000  0.8035  1
  Br  Br7  2  0.3553  0.5000  0.2321  1
]