data_[K12S4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3293]
_cell_length_b [4.7452]
_cell_length_c [18.2682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3SBr]
_chemical_formula_sum '[K12 S4 Br4]'
_cell_volume [722.0401]
_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  0.0145  0.2500  0.5877  1
  K  K1  4  0.1293  0.7500  0.9535  1
  K  K2  4  0.1454  0.2500  0.2046  1
  S  S3  4  0.2383  0.7500  0.5472  1
  Br  Br4  4  0.1588  0.2500  0.7986  1
]