data_[K2Sc1Au1Br6]
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
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9180]
_cell_length_b [7.9959]
_cell_length_c [8.0272]
_cell_angle_alpha [60.3838]
_cell_angle_beta [63.3737]
_cell_angle_gamma [60.6262]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2ScAuBr6]
_chemical_formula_sum '[K2 Sc1 Au1 Br6]'
_cell_volume [370.5461]
_cell_formula_units_Z [1]
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  1  0.0050  0.0498  0.9254  1.0
  K  K1  1  0.5627  0.5657  0.3422  1.0
  Sc  Sc2  1  0.3346  0.3186  0.0360  1.0
  Au  Au3  1  0.7828  0.6041  0.7533  1.0
  Br  Br4  1  0.0186  0.5716  0.2042  1.0
  Br  Br5  1  0.1387  0.4810  0.7245  1.0
  Br  Br6  1  0.1953  0.0223  0.2369  1.0
  Br  Br7  1  0.4376  0.6917  0.7670  1.0
  Br  Br8  1  0.5590  0.2031  0.2513  1.0
  Br  Br9  1  0.6273  0.1536  0.7744  1.0
]