data_Tb10B2Br15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.1
_cell_length_b   9.87
_cell_length_c   10.72
_cell_angle_alpha   91.21
_cell_angle_beta   114.51
_cell_angle_gamma   110.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb10B2Br15
_chemical_formula_sum   'Tb10 B2 Br15'
_cell_volume   802.75
_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
  Tb  Tb0  1  0.62  0.23  0.63  1.0
  Tb  Tb1  1  0.53  0.07  0.93  1.0
  Tb  Tb2  1  0.86  0.3  0.86  1.0
  Tb  Tb3  1  0.29  0.99  0.7  1.0
  Tb  Tb4  1  0.89  0.32  0.9  1.0
  Tb  Tb5  1  0.26  0.98  0.66  1.0
  Tb  Tb6  1  0.74  0.75  0.09  1.0
  Tb  Tb7  1  0.41  0.54  0.48  1.0
  Tb  Tb8  1  0.09  0.59  0.46  1.0
  Tb  Tb9  1  0.06  0.7  0.1  1.0
  B  B10  1  0.48  0.87  0.39  1.0
  B  B11  1  0.67  0.43  0.18  1.0
  Br  Br12  1  0.0  0.0  0.0  1.0
  Br  Br13  1  0.12  0.02  0.59  1.0
  Br  Br14  1  0.03  0.28  0.98  1.0
  Br  Br15  1  0.64  0.74  0.06  1.0
  Br  Br16  1  0.51  0.55  0.51  1.0
  Br  Br17  1  0.18  0.68  0.72  1.0
  Br  Br18  1  0.97  0.62  0.84  1.0
  Br  Br19  1  0.3  0.72  0.17  1.0
  Br  Br20  1  0.17  0.18  0.72  1.0
  Br  Br21  1  0.98  0.12  0.85  1.0
  Br  Br22  1  0.47  0.96  0.02  1.0
  Br  Br23  1  0.68  0.33  0.54  1.0
  Br  Br24  1  0.16  1.0  0.31  1.0
  Br  Br25  1  0.99  0.3  0.26  1.0
  Br  Br26  1  0.85  0.58  0.39  1.0

data_Tb10B2Br15
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.1
_cell_length_b   9.87
_cell_length_c   10.72
_cell_angle_alpha   91.21
_cell_angle_beta   114.51
_cell_angle_gamma   110.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb10B2Br15
_chemical_formula_sum   'Tb10 B2 Br15'
_cell_volume   802.75
_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
  Tb  Tb0  1  0.06  0.7  0.1  1.0
  Tb  Tb1  1  0.09  0.59  0.46  1.0
  Tb  Tb2  1  0.26  0.98  0.66  1.0
  Tb  Tb3  1  0.29  0.99  0.7  1.0
  Tb  Tb4  1  0.41  0.54  0.48  1.0
  Tb  Tb5  1  0.53  0.07  0.93  1.0
  Tb  Tb6  1  0.62  0.23  0.63  1.0
  Tb  Tb7  1  0.74  0.75  0.09  1.0
  Tb  Tb8  1  0.86  0.3  0.86  1.0
  Tb  Tb9  1  0.89  0.32  0.9  1.0
  B  B10  1  0.48  0.87  0.39  1.0
  B  B11  1  0.67  0.43  0.18  1.0
  Br  Br12  1  0.0  0.0  0.0  1.0
  Br  Br13  1  0.03  0.28  0.98  1.0
  Br  Br14  1  0.12  0.02  0.59  1.0
  Br  Br15  1  0.16  1.0  0.31  1.0
  Br  Br16  1  0.17  0.18  0.72  1.0
  Br  Br17  1  0.18  0.68  0.72  1.0
  Br  Br18  1  0.3  0.72  0.17  1.0
  Br  Br19  1  0.47  0.96  0.02  1.0
  Br  Br20  1  0.51  0.55  0.51  1.0
  Br  Br21  1  0.64  0.74  0.06  1.0
  Br  Br22  1  0.68  0.33  0.54  1.0
  Br  Br23  1  0.85  0.58  0.39  1.0
  Br  Br24  1  0.97  0.62  0.84  1.0
  Br  Br25  1  0.98  0.12  0.85  1.0
  Br  Br26  1  0.99  0.3  0.26  1.0

Tb Tb Tb Tb Tb Tb Tb Tb Tb Tb B B Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
Tb Tb Tb Tb Tb Tb Tb Tb Tb Tb B B Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 23 o o o 1 22 o - + 1 25 o o + 2 4 o o o 2 14 + o o 2 18 o o o 2 25 o o + 3 5 o o o 3 13 o + o 3 17 o o o 4 14 + o o 4 18 o o o 4 25 o o + 5 13 o + o 5 17 o o o 5 24 o o o 6 15 o o o 6 24 + o o 7 16 o o o 7 25 - o o 8 26 - o o 8 17 o o o 8 25 - o o 9 19 o o o 9 18 - o - 9 24 o o o 10 19 o o o 10 24 o o o 11 26 o o o 11 25 o o o 12 21 - o - 12 24 o - o 12 25 - o o 13 20 o o o 13 24 o - o 14 21 - o o 14 25 - o + 16 25 - o o 17 18 - o o 19 24 o o o 24 25 - + o 25 26 o o o 