data_KFeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   10.47
_cell_length_c   10.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeBr4
_chemical_formula_sum   'K4 Fe4 Br16'
_cell_volume   864.41
_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  1  0.52  0.62  0.63  1.0
  K  K1  1  0.33  0.85  0.89  1.0
  K  K2  1  0.4  0.85  0.63  1.0
  K  K3  1  0.44  0.62  0.89  1.0
  Fe  Fe4  1  0.96  0.0  0.15  1.0
  Fe  Fe5  1  0.88  0.0  0.38  1.0
  Fe  Fe6  1  0.96  0.24  0.64  1.0
  Fe  Fe7  1  0.88  0.24  0.89  1.0
  Br  Br8  1  0.28  0.84  0.84  1.0
  Br  Br9  1  0.56  0.63  0.69  1.0
  Br  Br10  1  0.64  0.63  0.84  1.0
  Br  Br11  1  0.64  0.07  0.95  1.0
  Br  Br12  1  0.2  0.84  0.69  1.0
  Br  Br13  1  0.2  0.4  0.57  1.0
  Br  Br14  1  0.28  0.4  0.95  1.0
  Br  Br15  1  0.56  0.07  0.57  1.0
  Br  Br16  1  0.73  0.46  0.96  1.0
  Br  Br17  1  0.11  0.01  0.56  1.0
  Br  Br18  1  0.03  0.01  0.96  1.0
  Br  Br19  1  0.03  0.69  0.3  1.0
  Br  Br20  1  0.81  0.46  0.56  1.0
  Br  Br21  1  0.81  0.78  0.23  1.0
  Br  Br22  1  0.73  0.78  0.3  1.0
  Br  Br23  1  0.11  0.69  0.23  1.0

data_KFeBr4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.84
_cell_length_b   10.47
_cell_length_c   10.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeBr4
_chemical_formula_sum   'K4 Fe4 Br16'
_cell_volume   864.41
_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  1  0.33  0.85  0.89  1.0
  K  K1  1  0.4  0.85  0.63  1.0
  K  K2  1  0.44  0.62  0.89  1.0
  K  K3  1  0.52  0.62  0.63  1.0
  Fe  Fe4  1  0.88  0.0  0.38  1.0
  Fe  Fe5  1  0.88  0.24  0.89  1.0
  Fe  Fe6  1  0.96  0.0  0.15  1.0
  Fe  Fe7  1  0.96  0.24  0.64  1.0
  Br  Br8  1  0.03  0.01  0.96  1.0
  Br  Br9  1  0.03  0.69  0.3  1.0
  Br  Br10  1  0.11  0.01  0.56  1.0
  Br  Br11  1  0.11  0.69  0.23  1.0
  Br  Br12  1  0.2  0.4  0.57  1.0
  Br  Br13  1  0.2  0.84  0.69  1.0
  Br  Br14  1  0.28  0.4  0.95  1.0
  Br  Br15  1  0.28  0.84  0.84  1.0
  Br  Br16  1  0.56  0.07  0.57  1.0
  Br  Br17  1  0.56  0.63  0.69  1.0
  Br  Br18  1  0.64  0.07  0.95  1.0
  Br  Br19  1  0.64  0.63  0.84  1.0
  Br  Br20  1  0.73  0.46  0.96  1.0
  Br  Br21  1  0.73  0.78  0.3  1.0
  Br  Br22  1  0.81  0.46  0.56  1.0
  Br  Br23  1  0.81  0.78  0.23  1.0

K K K K Fe Fe Fe Fe Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
K K K K Fe Fe Fe Fe Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 9 o o o 0 20 o o o 1 8 o o o 2 12 o o o 2 15 o + o 2 17 o + o 3 10 o o o 3 14 o o o 3 16 o o o 4 5 o o o 4 18 + o - 4 11 o o - 5 22 o - o 5 21 o - o 5 17 + o o 6 20 o o o 6 7 o o o 6 17 + o o 6 13 + o o 7 11 o o o 7 16 o o o 7 18 + o o 8 12 o o o 9 10 o o o 9 20 o o o 10 16 o o o 11 18 + o o 12 17 o + o 13 20 - o o 19 23 o o o 21 22 o o o 