data_[K4As4Br16]
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 [C2/c]
_cell_length_a [9.3947]
_cell_length_b [15.7985]
_cell_length_c [7.1144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KAsBr4]
_chemical_formula_sum '[K4 As4 Br16]'
_cell_volume [879.7016]
_cell_formula_units_Z [4]
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  0.0000  0.4007  0.7500  1.0
  As  As1  4  0.0000  0.0812  0.2500  1.0
  Br  Br2  8  0.1651  0.1892  0.2043  1.0
  Br  Br3  8  0.2239  0.9450  0.1975  1.0
]