The compound described by CsErNb6Br18 crystallizes in the trigonal P-31c space group. Cs(1) is bonded in a 12-coordinate geometry to six equivalent Br(2) and six equivalent Br(3) atoms. Er(1) is bonded in an octahedral geometry to six equivalent Br(3) atoms. Nb(1) is bonded in a 5-coordinate geometry to one Br(3), two equivalent Br(1), and two equivalent Br(2) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Nb(1) atoms. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Cs(1), one Er(1), and one Nb(1) atom. is represented by the CIF file [CIF]
data_CsEr(NbBr3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.949
_cell_length_b   9.949
_cell_length_c   18.545
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1589.774
_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  0.667  0.333  0.750  1.0
  Cs  Cs1  1  0.333  0.667  0.250  1.0
  Er  Er2  1  0.333  0.667  0.750  1.0
  Er  Er3  1  0.667  0.333  0.250  1.0
  Nb  Nb4  1  0.038  0.188  0.935  1.0
  Nb  Nb5  1  0.188  0.038  0.435  1.0
  Nb  Nb6  1  0.150  0.188  0.565  1.0
  Nb  Nb7  1  0.850  0.812  0.435  1.0
  Nb  Nb8  1  0.812  0.962  0.565  1.0
  Nb  Nb9  1  0.962  0.150  0.435  1.0
  Nb  Nb10  1  0.812  0.850  0.935  1.0
  Nb  Nb11  1  0.150  0.962  0.935  1.0
  Nb  Nb12  1  0.850  0.038  0.065  1.0
  Nb  Nb13  1  0.962  0.812  0.065  1.0
  Nb  Nb14  1  0.038  0.850  0.565  1.0
  Nb  Nb15  1  0.188  0.150  0.065  1.0
  Br  Br16  1  0.140  0.725  0.001  1.0
  Br  Br17  1  0.045  0.230  0.159  1.0
  Br  Br18  1  0.637  0.550  0.337  1.0
  Br  Br19  1  0.860  0.275  0.999  1.0
  Br  Br20  1  0.725  0.140  0.501  1.0
  Br  Br21  1  0.725  0.585  0.999  1.0
  Br  Br22  1  0.230  0.045  0.659  1.0
  Br  Br23  1  0.415  0.140  0.999  1.0
  Br  Br24  1  0.815  0.770  0.659  1.0
  Br  Br25  1  0.955  0.770  0.841  1.0
  Br  Br26  1  0.770  0.815  0.159  1.0
  Br  Br27  1  0.860  0.585  0.501  1.0
  Br  Br28  1  0.363  0.450  0.663  1.0
  Br  Br29  1  0.913  0.550  0.163  1.0
  Br  Br30  1  0.815  0.045  0.841  1.0
  Br  Br31  1  0.585  0.725  0.499  1.0
  Br  Br32  1  0.087  0.637  0.663  1.0
  Br  Br33  1  0.087  0.450  0.837  1.0
  Br  Br34  1  0.550  0.637  0.837  1.0
  Br  Br35  1  0.140  0.415  0.499  1.0
  Br  Br36  1  0.230  0.185  0.841  1.0
  Br  Br37  1  0.955  0.185  0.659  1.0
  Br  Br38  1  0.275  0.860  0.499  1.0
  Br  Br39  1  0.363  0.913  0.837  1.0
  Br  Br40  1  0.275  0.415  0.001  1.0
  Br  Br41  1  0.045  0.815  0.341  1.0
  Br  Br42  1  0.450  0.363  0.163  1.0
  Br  Br43  1  0.185  0.955  0.159  1.0
  Br  Br44  1  0.770  0.955  0.341  1.0
  Br  Br45  1  0.415  0.275  0.501  1.0
  Br  Br46  1  0.585  0.860  0.001  1.0
  Br  Br47  1  0.185  0.230  0.341  1.0
  Br  Br48  1  0.913  0.363  0.337  1.0
  Br  Br49  1  0.550  0.913  0.663  1.0
  Br  Br50  1  0.637  0.087  0.163  1.0
  Br  Br51  1  0.450  0.087  0.337  1.0
[/CIF]
.
The compound described by CsErNb6Br18 crystallizes in the trigonal P-31c space group. Cs(1) is bonded in a 12-coordinate geometry to six equivalent Br(2) and six equivalent Br(3) atoms. Er(1) is bonded in an octahedral geometry to six equivalent Br(3) atoms. Nb(1) is bonded in a 5-coordinate geometry to one Br(3), two equivalent Br(1), and two equivalent Br(2) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Nb(1) atoms. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Cs(1), one Er(1), and one Nb(1) atom. is represented by the CIF file [CIF]
data_CsEr(NbBr3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.949
_cell_length_b   9.949
_cell_length_c   18.545
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1589.774
_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  0.667  0.333  0.750  1.0
  Cs  Cs1  1  0.333  0.667  0.250  1.0
  Er  Er2  1  0.333  0.667  0.750  1.0
  Er  Er3  1  0.667  0.333  0.250  1.0
  Nb  Nb4  1  0.038  0.188  0.935  1.0
  Nb  Nb5  1  0.188  0.038  0.435  1.0
  Nb  Nb6  1  0.150  0.188  0.565  1.0
  Nb  Nb7  1  0.850  0.812  0.435  1.0
  Nb  Nb8  1  0.812  0.962  0.565  1.0
  Nb  Nb9  1  0.962  0.150  0.435  1.0
  Nb  Nb10  1  0.812  0.850  0.935  1.0
  Nb  Nb11  1  0.150  0.962  0.935  1.0
  Nb  Nb12  1  0.850  0.038  0.065  1.0
  Nb  Nb13  1  0.962  0.812  0.065  1.0
  Nb  Nb14  1  0.038  0.850  0.565  1.0
  Nb  Nb15  1  0.188  0.150  0.065  1.0
  Br  Br16  1  0.140  0.725  0.001  1.0
  Br  Br17  1  0.045  0.230  0.159  1.0
  Br  Br18  1  0.637  0.550  0.337  1.0
  Br  Br19  1  0.860  0.275  0.999  1.0
  Br  Br20  1  0.725  0.140  0.501  1.0
  Br  Br21  1  0.725  0.585  0.999  1.0
  Br  Br22  1  0.230  0.045  0.659  1.0
  Br  Br23  1  0.415  0.140  0.999  1.0
  Br  Br24  1  0.815  0.770  0.659  1.0
  Br  Br25  1  0.955  0.770  0.841  1.0
  Br  Br26  1  0.770  0.815  0.159  1.0
  Br  Br27  1  0.860  0.585  0.501  1.0
  Br  Br28  1  0.363  0.450  0.663  1.0
  Br  Br29  1  0.913  0.550  0.163  1.0
  Br  Br30  1  0.815  0.045  0.841  1.0
  Br  Br31  1  0.585  0.725  0.499  1.0
  Br  Br32  1  0.087  0.637  0.663  1.0
  Br  Br33  1  0.087  0.450  0.837  1.0
  Br  Br34  1  0.550  0.637  0.837  1.0
  Br  Br35  1  0.140  0.415  0.499  1.0
  Br  Br36  1  0.230  0.185  0.841  1.0
  Br  Br37  1  0.955  0.185  0.659  1.0
  Br  Br38  1  0.275  0.860  0.499  1.0
  Br  Br39  1  0.363  0.913  0.837  1.0
  Br  Br40  1  0.275  0.415  0.001  1.0
  Br  Br41  1  0.045  0.815  0.341  1.0
  Br  Br42  1  0.450  0.363  0.163  1.0
  Br  Br43  1  0.185  0.955  0.159  1.0
  Br  Br44  1  0.770  0.955  0.341  1.0
  Br  Br45  1  0.415  0.275  0.501  1.0
  Br  Br46  1  0.585  0.860  0.001  1.0
  Br  Br47  1  0.185  0.230  0.341  1.0
  Br  Br48  1  0.913  0.363  0.337  1.0
  Br  Br49  1  0.550  0.913  0.663  1.0
  Br  Br50  1  0.637  0.087  0.163  1.0
  Br  Br51  1  0.450  0.087  0.337  1.0
[/CIF]
.