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 [7.9156]
_cell_length_b [7.9739]
_cell_length_c [8.0165]
_cell_angle_alpha [60.4287]
_cell_angle_beta [63.3843]
_cell_angle_gamma [60.6558]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2ScAuBr6]
_chemical_formula_sum '[K2 Sc1 Au1 Br6]'
_cell_volume [369.1575]
_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  0.0051  0.0497  0.9252  1
  K  K1  1  0.5628  0.5660  0.3419  1
  Sc  Sc2  1  0.3344  0.3185  0.0366  1
  Au  Au3  1  0.7829  0.6042  0.7531  1
  Br  Br4  1  0.0182  0.5720  0.2043  1
  Br  Br5  1  0.1390  0.4812  0.7245  1
  Br  Br6  1  0.1953  0.0218  0.2370  1
  Br  Br7  1  0.4373  0.6915  0.7670  1
  Br  Br8  1  0.5591  0.2030  0.2516  1
  Br  Br9  1  0.6276  0.1536  0.7739  1
]