The material structure described by CsTm(NbBr3)6 crystallizes in the trigonal P-31c space group. Cs(1) is bonded in a 12-coordinate geometry to six equivalent Br(1) and six equivalent Br(2) atoms. Tm(1) is bonded in an octahedral geometry to six equivalent Br(1) atoms. Nb(1) is bonded in a 5-coordinate geometry to one Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(3) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the second Br site, Br(1) is bonded in a 3-coordinate geometry to one Cs(1), one Tm(1), and one Nb(1) atom. In the third Br site, Br(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTm(NbBr3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.894
_cell_length_b   9.894
_cell_length_c   18.474
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1566.233
_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  0.333  0.667  0.750  1.0
  Cs  Cs1  1  0.667  0.333  0.250  1.0
  Tm  Tm2  1  0.667  0.333  0.750  1.0
  Tm  Tm3  1  0.333  0.667  0.250  1.0
  Nb  Nb4  1  0.850  0.039  0.565  1.0
  Nb  Nb5  1  0.150  0.961  0.435  1.0
  Nb  Nb6  1  0.961  0.811  0.565  1.0
  Nb  Nb7  1  0.850  0.811  0.935  1.0
  Nb  Nb8  1  0.039  0.189  0.435  1.0
  Nb  Nb9  1  0.150  0.189  0.065  1.0
  Nb  Nb10  1  0.189  0.150  0.565  1.0
  Nb  Nb11  1  0.961  0.150  0.935  1.0
  Nb  Nb12  1  0.811  0.850  0.435  1.0
  Nb  Nb13  1  0.039  0.850  0.065  1.0
  Nb  Nb14  1  0.189  0.039  0.935  1.0
  Nb  Nb15  1  0.811  0.961  0.065  1.0
  Br  Br16  1  0.636  0.087  0.662  1.0
  Br  Br17  1  0.364  0.913  0.338  1.0
  Br  Br18  1  0.913  0.549  0.662  1.0
  Br  Br19  1  0.636  0.549  0.838  1.0
  Br  Br20  1  0.087  0.451  0.338  1.0
  Br  Br21  1  0.364  0.451  0.162  1.0
  Br  Br22  1  0.451  0.364  0.662  1.0
  Br  Br23  1  0.913  0.364  0.838  1.0
  Br  Br24  1  0.549  0.636  0.338  1.0
  Br  Br25  1  0.087  0.636  0.162  1.0
  Br  Br26  1  0.451  0.087  0.838  1.0
  Br  Br27  1  0.549  0.913  0.162  1.0
  Br  Br28  1  0.047  0.234  0.660  1.0
  Br  Br29  1  0.953  0.766  0.340  1.0
  Br  Br30  1  0.766  0.813  0.660  1.0
  Br  Br31  1  0.047  0.813  0.840  1.0
  Br  Br32  1  0.234  0.187  0.340  1.0
  Br  Br33  1  0.953  0.187  0.160  1.0
  Br  Br34  1  0.187  0.953  0.660  1.0
  Br  Br35  1  0.766  0.953  0.840  1.0
  Br  Br36  1  0.813  0.047  0.340  1.0
  Br  Br37  1  0.234  0.047  0.160  1.0
  Br  Br38  1  0.187  0.234  0.840  1.0
  Br  Br39  1  0.813  0.766  0.160  1.0
  Br  Br40  1  0.278  0.418  0.501  1.0
  Br  Br41  1  0.722  0.582  0.499  1.0
  Br  Br42  1  0.582  0.860  0.501  1.0
  Br  Br43  1  0.278  0.860  0.999  1.0
  Br  Br44  1  0.418  0.140  0.499  1.0
  Br  Br45  1  0.722  0.140  0.001  1.0
  Br  Br46  1  0.140  0.722  0.501  1.0
  Br  Br47  1  0.582  0.722  0.999  1.0
  Br  Br48  1  0.860  0.278  0.499  1.0
  Br  Br49  1  0.418  0.278  0.001  1.0
  Br  Br50  1  0.140  0.418  0.999  1.0
  Br  Br51  1  0.860  0.582  0.001  1.0
[/CIF]
.
The material structure described by CsTm(NbBr3)6 crystallizes in the trigonal P-31c space group. Cs(1) is bonded in a 12-coordinate geometry to six equivalent Br(1) and six equivalent Br(2) atoms. Tm(1) is bonded in an octahedral geometry to six equivalent Br(1) atoms. Nb(1) is bonded in a 5-coordinate geometry to one Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(3) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the second Br site, Br(1) is bonded in a 3-coordinate geometry to one Cs(1), one Tm(1), and one Nb(1) atom. In the third Br site, Br(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTm(NbBr3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.894
_cell_length_b   9.894
_cell_length_c   18.474
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1566.233
_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  0.333  0.667  0.750  1.0
  Cs  Cs1  1  0.667  0.333  0.250  1.0
  Tm  Tm2  1  0.667  0.333  0.750  1.0
  Tm  Tm3  1  0.333  0.667  0.250  1.0
  Nb  Nb4  1  0.850  0.039  0.565  1.0
  Nb  Nb5  1  0.150  0.961  0.435  1.0
  Nb  Nb6  1  0.961  0.811  0.565  1.0
  Nb  Nb7  1  0.850  0.811  0.935  1.0
  Nb  Nb8  1  0.039  0.189  0.435  1.0
  Nb  Nb9  1  0.150  0.189  0.065  1.0
  Nb  Nb10  1  0.189  0.150  0.565  1.0
  Nb  Nb11  1  0.961  0.150  0.935  1.0
  Nb  Nb12  1  0.811  0.850  0.435  1.0
  Nb  Nb13  1  0.039  0.850  0.065  1.0
  Nb  Nb14  1  0.189  0.039  0.935  1.0
  Nb  Nb15  1  0.811  0.961  0.065  1.0
  Br  Br16  1  0.636  0.087  0.662  1.0
  Br  Br17  1  0.364  0.913  0.338  1.0
  Br  Br18  1  0.913  0.549  0.662  1.0
  Br  Br19  1  0.636  0.549  0.838  1.0
  Br  Br20  1  0.087  0.451  0.338  1.0
  Br  Br21  1  0.364  0.451  0.162  1.0
  Br  Br22  1  0.451  0.364  0.662  1.0
  Br  Br23  1  0.913  0.364  0.838  1.0
  Br  Br24  1  0.549  0.636  0.338  1.0
  Br  Br25  1  0.087  0.636  0.162  1.0
  Br  Br26  1  0.451  0.087  0.838  1.0
  Br  Br27  1  0.549  0.913  0.162  1.0
  Br  Br28  1  0.047  0.234  0.660  1.0
  Br  Br29  1  0.953  0.766  0.340  1.0
  Br  Br30  1  0.766  0.813  0.660  1.0
  Br  Br31  1  0.047  0.813  0.840  1.0
  Br  Br32  1  0.234  0.187  0.340  1.0
  Br  Br33  1  0.953  0.187  0.160  1.0
  Br  Br34  1  0.187  0.953  0.660  1.0
  Br  Br35  1  0.766  0.953  0.840  1.0
  Br  Br36  1  0.813  0.047  0.340  1.0
  Br  Br37  1  0.234  0.047  0.160  1.0
  Br  Br38  1  0.187  0.234  0.840  1.0
  Br  Br39  1  0.813  0.766  0.160  1.0
  Br  Br40  1  0.278  0.418  0.501  1.0
  Br  Br41  1  0.722  0.582  0.499  1.0
  Br  Br42  1  0.582  0.860  0.501  1.0
  Br  Br43  1  0.278  0.860  0.999  1.0
  Br  Br44  1  0.418  0.140  0.499  1.0
  Br  Br45  1  0.722  0.140  0.001  1.0
  Br  Br46  1  0.140  0.722  0.501  1.0
  Br  Br47  1  0.582  0.722  0.999  1.0
  Br  Br48  1  0.860  0.278  0.499  1.0
  Br  Br49  1  0.418  0.278  0.001  1.0
  Br  Br50  1  0.140  0.418  0.999  1.0
  Br  Br51  1  0.860  0.582  0.001  1.0
[/CIF]
.