data_[K2B2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.8202]
_cell_length_b [6.4241]
_cell_length_c [6.6966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KBBr4]
_chemical_formula_sum '[K2 B2 Br8]'
_cell_volume [422.4589]
_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  2  0.0000  0.2786  0.0270  1.0
  B  B1  2  0.0000  0.7028  0.5201  1.0
  Br  Br2  4  0.1669  0.8216  0.6590  1.0
  Br  Br3  2  0.0000  0.3853  0.5398  1.0
  Br  Br4  2  0.0000  0.7763  0.2233  1.0
]