data_[K6Sc3Ga3Br18]
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
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8909]
_cell_length_b [7.8909]
_cell_length_c [19.7277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K2ScGaBr6]
_chemical_formula_sum '[K6 Sc3 Ga3 Br18]'
_cell_volume [1063.7903]
_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  0.0328  1.0
  K  K1  3  0.0000  0.0000  0.5408  1.0
  Sc  Sc2  3  0.0000  0.0000  0.3218  1.0
  Ga  Ga3  3  0.0000  0.0000  0.8151  1.0
  Br  Br4  9  0.0340  0.6086  0.0704  1.0
  Br  Br5  9  0.0912  0.3584  0.9136  1.0
]