data_CsLu(NbBr3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91
_cell_length_b   9.91
_cell_length_c   18.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsLu(NbBr3)6
_chemical_formula_sum   'Cs2 Lu2 Nb12 Br36'
_cell_volume   1574.29
_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
  Cs  Cs0  1  0.0  0.72  0.63  1.0
  Cs  Cs1  1  0.96  0.86  0.88  1.0
  Lu  Lu2  1  0.96  0.86  0.63  1.0
  Lu  Lu3  1  0.0  0.72  0.88  1.0
  Nb  Nb4  1  0.24  0.34  0.2  1.0
  Nb  Nb5  1  0.72  0.25  0.3  1.0
  Nb  Nb6  1  0.5  0.97  0.2  1.0
  Nb  Nb7  1  0.41  0.97  0.05  1.0
  Nb  Nb8  1  0.45  0.62  0.3  1.0
  Nb  Nb9  1  0.55  0.62  0.45  1.0
  Nb  Nb10  1  0.13  0.28  0.2  1.0
  Nb  Nb11  1  0.78  0.28  0.05  1.0
  Nb  Nb12  1  0.83  0.3  0.3  1.0
  Nb  Nb13  1  0.17  0.3  0.45  1.0
  Nb  Nb14  1  0.67  0.34  0.05  1.0
  Nb  Nb15  1  0.28  0.25  0.45  1.0
  Br  Br16  1  0.87  0.76  0.02  1.0
  Br  Br17  1  0.09  0.82  0.49  1.0
  Br  Br18  1  0.32  0.7  0.02  1.0
  Br  Br19  1  0.6  0.7  0.24  1.0
  Br  Br20  1  0.64  0.88  0.49  1.0
  Br  Br21  1  0.36  0.88  0.27  1.0
  Br  Br22  1  0.68  0.12  0.02  1.0
  Br  Br23  1  0.23  0.12  0.24  1.0
  Br  Br24  1  0.27  0.47  0.49  1.0
  Br  Br25  1  0.73  0.47  0.27  1.0
  Br  Br26  1  0.04  0.76  0.24  1.0
  Br  Br27  1  0.91  0.82  0.27  1.0
  Br  Br28  1  0.31  1.0  0.96  1.0
  Br  Br29  1  0.64  0.59  0.54  1.0
  Br  Br30  1  0.57  0.99  0.96  1.0
  Br  Br31  1  0.43  0.99  0.29  1.0
  Br  Br32  1  0.39  0.59  0.54  1.0
  Br  Br33  1  0.53  0.59  0.21  1.0
  Br  Br34  1  0.12  0.18  0.96  1.0
  Br  Br35  1  0.88  0.18  0.29  1.0
  Br  Br36  1  0.84  0.4  0.54  1.0
  Br  Br37  1  0.07  0.4  0.21  1.0
  Br  Br38  1  0.69  1.0  0.29  1.0
  Br  Br39  1  0.27  0.59  0.21  1.0
  Br  Br40  1  0.68  0.58  0.02  1.0
  Br  Br41  1  0.27  0.0  0.48  1.0
  Br  Br42  1  0.51  0.39  0.02  1.0
  Br  Br43  1  0.49  0.39  0.23  1.0
  Br  Br44  1  0.44  0.2  0.48  1.0
  Br  Br45  1  0.47  0.2  0.27  1.0
  Br  Br46  1  0.8  0.2  0.02  1.0
  Br  Br47  1  0.2  0.2  0.23  1.0
  Br  Br48  1  0.15  0.38  0.48  1.0
  Br  Br49  1  0.76  0.38  0.27  1.0
  Br  Br50  1  0.32  0.58  0.23  1.0
  Br  Br51  1  0.64  0.0  0.27  1.0

data_CsLu(NbBr3)6
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.91
_cell_length_b   9.91
_cell_length_c   18.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CsLu(NbBr3)6
_chemical_formula_sum   'Cs2 Lu2 Nb12 Br36'
_cell_volume   1574.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Cs  Cs0  2  0.48  0.57  0.63  1.0
  Lu  Lu1  2  0.48  0.57  0.37  1.0
  Nb  Nb2  2  0.02  0.67  0.95  1.0
  Nb  Nb3  2  0.07  0.33  0.2  1.0
  Nb  Nb4  2  0.2  0.04  0.8  1.0
  Nb  Nb5  2  0.24  0.96  0.05  1.0
  Nb  Nb6  2  0.31  0.99  0.8  1.0
  Nb  Nb7  2  0.35  0.01  0.05  1.0
  Br  Br8  2  0.01  0.1  0.98  1.0
  Br  Br9  2  0.04  0.1  0.77  1.0
  Br  Br10  2  0.05  0.3  0.96  1.0
  Br  Br11  2  0.09  0.7  0.71  1.0
  Br  Br12  2  0.12  0.41  0.98  1.0
  Br  Br13  2  0.16  0.59  0.24  1.0
  Br  Br14  2  0.16  0.71  0.02  1.0
  Br  Br15  2  0.17  0.29  0.29  1.0
  Br  Br16  2  0.2  0.83  0.76  1.0
  Br  Br17  2  0.21  0.29  0.77  1.0
  Br  Br18  2  0.21  0.71  0.04  1.0
  Br  Br19  2  0.25  0.17  0.02  1.0
  Br  Br20  2  0.28  0.09  0.02  1.0
  Br  Br21  2  0.32  0.91  0.77  1.0
  Br  Br22  2  0.36  0.11  0.29  1.0
  Br  Br23  2  0.39  0.47  0.76  1.0
  Br  Br24  2  0.4  0.89  0.04  1.0
  Br  Br25  2  0.44  0.53  0.02  1.0

Cs Cs Lu Lu Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
Cs Cs Lu Lu Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 2 - o o 0 36 - o o 1 3 + o o 1 34 + + o 4 10 o o o 4 43 o o o 5 12 o o o 5 45 o o o 6 21 o o o 6 31 o o o 6 51 o + o 7 28 o o - 7 18 o o o 7 22 o + o 7 30 o o - 8 50 o o o 8 33 o o o 8 19 o o o 9 32 o o o 9 24 o o o 9 20 o o o 9 29 o o o 10 37 o o o 11 46 o o o 11 14 o o o 12 35 o o o 13 48 o o o 13 15 o o o 14 42 o o o 15 44 o o o 16 40 o o o 16 34 + + - 17 41 o + o 17 36 - o o 19 33 o o o 21 31 o o o 22 46 o o o 22 30 o - - 23 47 o o o 23 45 o o o 24 48 o o o 24 32 o o o 25 49 o o o 25 43 o o o 26 27 - o o 28 34 o + o 29 36 o o o 31 45 o + o 33 43 o o o 34 46 - o + 34 42 o o + 35 38 o - o 36 44 o o o 36 48 + o o 37 39 o o o 38 51 o + o 39 50 o o o 40 42 o o o 41 44 o o o 43 45 o o o 