data_[K2Sc2Ti2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.8540]
_cell_length_b [6.8540]
_cell_length_c [15.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [KScTiBr6]
_chemical_formula_sum '[K2 Sc2 Ti2 Br12]'
_cell_volume [616.5646]
_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  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  2  0.3333  0.6667  0.7500  1.0
  Ti  Ti2  2  0.3333  0.6667  0.2500  1.0
  Br  Br3  12  0.0017  0.3639  0.1475  1.0
]