The material structure described by CsBi2Br7 crystallizes in the triclinic P-1 space group. Cs(1) is bonded to one Br(2), one Br(5), one Br(7), two equivalent Br(3), two equivalent Br(4), two equivalent Br(6), and three equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with two equivalent Cs(1)Br12 cuboctahedra,  a cornercorner with one Bi(1)Br6 octahedra, corners with three equivalent Bi(2)Br6 octahedra, edges with three equivalent Cs(1)Br12 cuboctahedra,  an edgeedge with one Bi(2)Br6 octahedra, edges with two equivalent Bi(1)Br6 octahedra,  a faceface with one Cs(1)Br12 cuboctahedra,  a faceface with one Bi(2)Br6 octahedra, and faces with two equivalent Bi(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Br(1), one Br(2), one Br(3), one Br(5), and two equivalent Br(4) atoms to form BiBr6 octahedra that share  a cornercorner with one Cs(1)Br12 cuboctahedra, corners with three equivalent Bi(2)Br6 octahedra, edges with two equivalent Cs(1)Br12 cuboctahedra,  an edgeedge with one Bi(1)Br6 octahedra, and faces with two equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second Bi site, Bi(2) is bonded to one Br(2), one Br(3), one Br(5), one Br(6), and two equivalent Br(7) atoms to form BiBr6 octahedra that share corners with three equivalent Cs(1)Br12 cuboctahedra, corners with three equivalent Bi(1)Br6 octahedra,  an edgeedge with one Cs(1)Br12 cuboctahedra,  an edgeedge with one Bi(2)Br6 octahedra, and  a faceface with one Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are seven inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Bi(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Cs(1), one Bi(1), and one Bi(2) atom. In the third Br site, Br(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(1), one Bi(1), and one Bi(2) atom. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Bi(1) atoms. In the fifth Br site, Br(5) is bonded in a 3-coordinate geometry to one Cs(1), one Bi(1), and one Bi(2) atom. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Bi(2) atom. In the seventh Br site, Br(7) is bonded in a distorted T-shaped geometry to one Cs(1) and two equivalent Bi(2) atoms. is represented by the CIF card [CIF]
data_CsBi2Br7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.673
_cell_length_b   9.760
_cell_length_c   10.692
_cell_angle_alpha   76.015
_cell_angle_beta   83.641
_cell_angle_gamma   76.333
_symmetry_Int_Tables_number   1
_cell_volume   753.772
_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  0.385  0.865  0.312  1.0
  Cs  Cs1  1  0.615  0.135  0.688  1.0
  Bi  Bi2  1  0.872  0.639  0.626  1.0
  Bi  Bi3  1  0.128  0.361  0.374  1.0
  Bi  Bi4  1  0.307  0.702  0.939  1.0
  Bi  Bi5  1  0.693  0.298  0.061  1.0
  Br  Br6  1  0.865  0.873  0.432  1.0
  Br  Br7  1  0.135  0.127  0.568  1.0
  Br  Br8  1  0.968  0.788  0.796  1.0
  Br  Br9  1  0.032  0.212  0.204  1.0
  Br  Br10  1  0.501  0.762  0.676  1.0
  Br  Br11  1  0.499  0.238  0.324  1.0
  Br  Br12  1  0.760  0.485  0.453  1.0
  Br  Br13  1  0.240  0.515  0.547  1.0
  Br  Br14  1  0.895  0.347  0.828  1.0
  Br  Br15  1  0.105  0.653  0.172  1.0
  Br  Br16  1  0.271  0.979  0.948  1.0
  Br  Br17  1  0.729  0.021  0.052  1.0
  Br  Br18  1  0.623  0.624  0.068  1.0
  Br  Br19  1  0.377  0.376  0.932  1.0
[/CIF]
.
The material structure described by CsBi2Br7 crystallizes in the triclinic P-1 space group. Cs(1) is bonded to one Br(2), one Br(5), one Br(7), two equivalent Br(3), two equivalent Br(4), two equivalent Br(6), and three equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with two equivalent Cs(1)Br12 cuboctahedra,  a cornercorner with one Bi(1)Br6 octahedra, corners with three equivalent Bi(2)Br6 octahedra, edges with three equivalent Cs(1)Br12 cuboctahedra,  an edgeedge with one Bi(2)Br6 octahedra, edges with two equivalent Bi(1)Br6 octahedra,  a faceface with one Cs(1)Br12 cuboctahedra,  a faceface with one Bi(2)Br6 octahedra, and faces with two equivalent Bi(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Br(1), one Br(2), one Br(3), one Br(5), and two equivalent Br(4) atoms to form BiBr6 octahedra that share  a cornercorner with one Cs(1)Br12 cuboctahedra, corners with three equivalent Bi(2)Br6 octahedra, edges with two equivalent Cs(1)Br12 cuboctahedra,  an edgeedge with one Bi(1)Br6 octahedra, and faces with two equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second Bi site, Bi(2) is bonded to one Br(2), one Br(3), one Br(5), one Br(6), and two equivalent Br(7) atoms to form BiBr6 octahedra that share corners with three equivalent Cs(1)Br12 cuboctahedra, corners with three equivalent Bi(1)Br6 octahedra,  an edgeedge with one Cs(1)Br12 cuboctahedra,  an edgeedge with one Bi(2)Br6 octahedra, and  a faceface with one Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are seven inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Bi(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Cs(1), one Bi(1), and one Bi(2) atom. In the third Br site, Br(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(1), one Bi(1), and one Bi(2) atom. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Bi(1) atoms. In the fifth Br site, Br(5) is bonded in a 3-coordinate geometry to one Cs(1), one Bi(1), and one Bi(2) atom. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Bi(2) atom. In the seventh Br site, Br(7) is bonded in a distorted T-shaped geometry to one Cs(1) and two equivalent Bi(2) atoms. is represented by the CIF card [CIF]
data_CsBi2Br7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.673
_cell_length_b   9.760
_cell_length_c   10.692
_cell_angle_alpha   76.015
_cell_angle_beta   83.641
_cell_angle_gamma   76.333
_symmetry_Int_Tables_number   1
_cell_volume   753.772
_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  0.385  0.865  0.312  1.0
  Cs  Cs1  1  0.615  0.135  0.688  1.0
  Bi  Bi2  1  0.872  0.639  0.626  1.0
  Bi  Bi3  1  0.128  0.361  0.374  1.0
  Bi  Bi4  1  0.307  0.702  0.939  1.0
  Bi  Bi5  1  0.693  0.298  0.061  1.0
  Br  Br6  1  0.865  0.873  0.432  1.0
  Br  Br7  1  0.135  0.127  0.568  1.0
  Br  Br8  1  0.968  0.788  0.796  1.0
  Br  Br9  1  0.032  0.212  0.204  1.0
  Br  Br10  1  0.501  0.762  0.676  1.0
  Br  Br11  1  0.499  0.238  0.324  1.0
  Br  Br12  1  0.760  0.485  0.453  1.0
  Br  Br13  1  0.240  0.515  0.547  1.0
  Br  Br14  1  0.895  0.347  0.828  1.0
  Br  Br15  1  0.105  0.653  0.172  1.0
  Br  Br16  1  0.271  0.979  0.948  1.0
  Br  Br17  1  0.729  0.021  0.052  1.0
  Br  Br18  1  0.623  0.624  0.068  1.0
  Br  Br19  1  0.377  0.376  0.932  1.0
[/CIF]
.