data_[K6As2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7794]
_cell_length_b [8.2878]
_cell_length_c [13.6203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3AsBr6]
_chemical_formula_sum '[K6 As2 Br12]'
_cell_volume [722.5541]
_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  0.2814  0.0796  0.7520  1.0
  K  K1  2  0.5000  0.0000  0.5000  1.0
  As  As2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.0997  0.0465  0.2222  1.0
  Br  Br4  4  0.2310  0.7273  0.0697  1.0
  Br  Br5  4  0.3357  0.1729  0.0553  1.0
]