data_[K1Nb1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nb  1.6000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.2611]
_cell_length_b [5.2690]
_cell_length_c [18.2137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [KNbBr3]
_chemical_formula_sum '[K1 Nb1 Br3]'
_cell_volume [504.8983]
_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  0.1400  0.0000  0.4436  1
  Nb  Nb1  1  0.6304  0.5000  0.5332  1
  Br  Br2  1  0.1278  0.5000  0.5670  1
  Br  Br3  1  0.5656  0.5000  0.3905  1
  Br  Br4  1  0.6316  0.0000  0.5657  1
]