The material described by CsCuBr3 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Br(2), two equivalent Br(3), four equivalent Br(1), and four equivalent Br(4) atoms to form a mixture of corner and face-sharing CsBr12 cuboctahedra. In the second Cs site, Cs(2) is bonded to two equivalent Br(2), two equivalent Br(3), four equivalent Br(1), and four equivalent Br(4) atoms to form a mixture of corner and face-sharing CsBr12 cuboctahedra. Cu(1) is bonded in a 6-coordinate geometry to one Br(2), one Br(3), two equivalent Br(1), and two equivalent Br(4) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(1) atoms. In the third Br site, Br(3) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(1) atoms. In the fourth Br site, Br(4) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_CsCuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.470
_cell_length_b   7.470
_cell_length_c   12.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.970
_symmetry_Int_Tables_number   1
_cell_volume   627.383
_cell_formula_units_Z   4
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  0.017  0.017  0.000  1.0
  Cs  Cs1  1  0.983  0.983  0.500  1.0
  Cs  Cs2  1  0.680  0.320  0.750  1.0
  Cs  Cs3  1  0.320  0.680  0.250  1.0
  Cu  Cu4  1  0.661  0.356  0.122  1.0
  Cu  Cu5  1  0.339  0.644  0.622  1.0
  Cu  Cu6  1  0.356  0.661  0.878  1.0
  Cu  Cu7  1  0.644  0.339  0.378  1.0
  Br  Br8  1  0.935  0.468  0.486  1.0
  Br  Br9  1  0.065  0.532  0.986  1.0
  Br  Br10  1  0.491  0.491  0.500  1.0
  Br  Br11  1  0.509  0.509  0.000  1.0
  Br  Br12  1  0.803  0.197  0.250  1.0
  Br  Br13  1  0.197  0.803  0.750  1.0
  Br  Br14  1  0.332  0.187  0.281  1.0
  Br  Br15  1  0.668  0.813  0.781  1.0
  Br  Br16  1  0.187  0.332  0.719  1.0
  Br  Br17  1  0.813  0.668  0.219  1.0
  Br  Br18  1  0.468  0.935  0.514  1.0
  Br  Br19  1  0.532  0.065  0.014  1.0
[/CIF]
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The material described by CsCuBr3 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Br(2), two equivalent Br(3), four equivalent Br(1), and four equivalent Br(4) atoms to form a mixture of corner and face-sharing CsBr12 cuboctahedra. In the second Cs site, Cs(2) is bonded to two equivalent Br(2), two equivalent Br(3), four equivalent Br(1), and four equivalent Br(4) atoms to form a mixture of corner and face-sharing CsBr12 cuboctahedra. Cu(1) is bonded in a 6-coordinate geometry to one Br(2), one Br(3), two equivalent Br(1), and two equivalent Br(4) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(1) atoms. In the third Br site, Br(3) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(1) atoms. In the fourth Br site, Br(4) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_CsCuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.470
_cell_length_b   7.470
_cell_length_c   12.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.970
_symmetry_Int_Tables_number   1
_cell_volume   627.383
_cell_formula_units_Z   4
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  0.017  0.017  0.000  1.0
  Cs  Cs1  1  0.983  0.983  0.500  1.0
  Cs  Cs2  1  0.680  0.320  0.750  1.0
  Cs  Cs3  1  0.320  0.680  0.250  1.0
  Cu  Cu4  1  0.661  0.356  0.122  1.0
  Cu  Cu5  1  0.339  0.644  0.622  1.0
  Cu  Cu6  1  0.356  0.661  0.878  1.0
  Cu  Cu7  1  0.644  0.339  0.378  1.0
  Br  Br8  1  0.935  0.468  0.486  1.0
  Br  Br9  1  0.065  0.532  0.986  1.0
  Br  Br10  1  0.491  0.491  0.500  1.0
  Br  Br11  1  0.509  0.509  0.000  1.0
  Br  Br12  1  0.803  0.197  0.250  1.0
  Br  Br13  1  0.197  0.803  0.750  1.0
  Br  Br14  1  0.332  0.187  0.281  1.0
  Br  Br15  1  0.668  0.813  0.781  1.0
  Br  Br16  1  0.187  0.332  0.719  1.0
  Br  Br17  1  0.813  0.668  0.219  1.0
  Br  Br18  1  0.468  0.935  0.514  1.0
  Br  Br19  1  0.532  0.065  0.014  1.0
[/CIF]
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