data_K3Nd3Br10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34
_cell_length_b   13.61
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   93.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Nd3Br10
_chemical_formula_sum   'K6 Nd6 Br20'
_cell_volume   1039.37
_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  1  0.37  0.32  0.29  1.0
  K  K1  1  0.44  0.52  0.86  1.0
  K  K2  1  0.06  0.19  0.9  1.0
  K  K3  1  0.76  0.38  0.25  1.0
  K  K4  1  0.61  0.35  0.22  1.0
  K  K5  1  0.21  0.16  0.93  1.0
  Nd  Nd6  1  0.75  0.05  0.02  1.0
  Nd  Nd7  1  0.07  0.86  0.13  1.0
  Nd  Nd8  1  0.71  0.07  0.71  1.0
  Nd  Nd9  1  0.11  0.88  0.45  1.0
  Nd  Nd10  1  0.24  0.35  0.76  1.0
  Nd  Nd11  1  0.58  0.15  0.39  1.0
  Br  Br12  1  0.49  0.2  0.45  1.0
  Br  Br13  1  0.33  0.0  0.7  1.0
  Br  Br14  1  0.52  0.26  0.09  1.0
  Br  Br15  1  0.3  0.46  0.07  1.0
  Br  Br16  1  0.15  0.29  0.32  1.0
  Br  Br17  1  0.66  0.48  0.83  1.0
  Br  Br18  1  0.75  0.16  0.62  1.0
  Br  Br19  1  0.07  0.96  0.53  1.0
  Br  Br20  1  0.23  0.34  0.85  1.0
  Br  Br21  1  0.59  0.15  0.3  1.0
  Br  Br22  1  1.0  0.04  0.38  1.0
  Br  Br23  1  0.82  0.24  0.77  1.0
  Br  Br24  1  0.43  0.91  0.42  1.0
  Br  Br25  1  0.39  0.11  0.73  1.0
  Br  Br26  1  0.73  0.02  0.27  1.0
  Br  Br27  1  0.08  0.22  0.88  1.0
  Br  Br28  1  0.97  0.93  0.94  1.0
  Br  Br29  1  0.85  0.74  0.22  1.0
  Br  Br30  1  0.31  0.76  0.52  1.0
  Br  Br31  1  0.51  0.96  0.63  1.0

data_K3Nd3Br10
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.34
_cell_length_b   9.17
_cell_length_c   13.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Nd3Br10
_chemical_formula_sum   'K6 Nd6 Br20'
_cell_volume   1039.37
_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  1  0.24  0.75  0.62  1.0
  K  K1  1  0.39  0.78  0.65  1.0
  K  K2  1  0.56  0.14  0.48  1.0
  K  K3  1  0.63  0.71  0.68  1.0
  K  K4  1  0.79  0.07  0.84  1.0
  K  K5  1  0.94  0.1  0.81  1.0
  Nd  Nd6  1  0.25  0.98  0.95  1.0
  Nd  Nd7  1  0.29  0.29  0.93  1.0
  Nd  Nd8  1  0.42  0.61  0.85  1.0
  Nd  Nd9  1  0.76  0.24  0.65  1.0
  Nd  Nd10  1  0.89  0.55  0.12  1.0
  Nd  Nd11  1  0.93  0.87  0.14  1.0
  Br  Br12  1  0.0  0.62  0.96  1.0
  Br  Br13  1  0.03  0.06  0.07  1.0
  Br  Br14  1  0.15  0.78  0.26  1.0
  Br  Br15  1  0.18  0.23  0.76  1.0
  Br  Br16  1  0.25  0.38  0.84  1.0
  Br  Br17  1  0.27  0.73  0.98  1.0
  Br  Br18  1  0.34  0.17  0.52  1.0
  Br  Br19  1  0.41  0.7  0.85  1.0
  Br  Br20  1  0.48  0.91  0.74  1.0
  Br  Br21  1  0.49  0.37  0.04  1.0
  Br  Br22  1  0.51  0.55  0.8  1.0
  Br  Br23  1  0.57  0.58  0.09  1.0
  Br  Br24  1  0.61  0.27  0.89  1.0
  Br  Br25  1  0.67  0.3  1.0  1.0
  Br  Br26  1  0.69  0.48  0.24  1.0
  Br  Br27  1  0.7  0.93  0.54  1.0
  Br  Br28  1  0.77  0.15  0.66  1.0
  Br  Br29  1  0.85  0.68  0.71  1.0
  Br  Br30  1  0.92  0.12  0.78  1.0
  Br  Br31  1  0.93  0.47  0.04  1.0

K K K K K K Nd Nd Nd Nd Nd Nd Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
K K K K K K Nd Nd Nd Nd Nd Nd Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 16 o o o 0 12 o o o 0 4 o o o 0 15 o o o 1 17 o o o 1 15 o o + 2 27 o o o 2 5 o o o 3 4 o o o 4 14 o o o 5 27 o o o 6 26 o o o 6 8 o o - 6 28 o - - 7 28 - o - 7 29 - o o 8 18 o o o 9 19 o o o 9 30 o o o 10 20 o o o 11 21 o o o 11 12 o o o 11 26 o o o 13 31 o - o 13 25 o o o 15 20 o o - 18 23 o o o 19 22 - + o 21 26 o o o 22 26 o o o 24 30 o o o 24 31 o o o 