The material described by Cs2CuBr3 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and three equivalent Br(3) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Cu(1), two equivalent Br(1), two equivalent Br(3), and three equivalent Br(2) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one Cs(2), one Br(1), one Br(2), and one Br(3) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 1-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Cs2CuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.609
_cell_length_b   10.589
_cell_length_c   13.472
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1085.516
_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  0.767  0.374  0.604  1.0
  Cs  Cs1  1  0.733  0.874  0.896  1.0
  Cs  Cs2  1  0.267  0.626  0.396  1.0
  Cs  Cs3  1  0.233  0.126  0.104  1.0
  Cs  Cs4  1  0.744  0.499  0.160  1.0
  Cs  Cs5  1  0.756  0.999  0.340  1.0
  Cs  Cs6  1  0.244  0.501  0.840  1.0
  Cs  Cs7  1  0.256  0.001  0.660  1.0
  Cu  Cu8  1  0.802  0.290  0.937  1.0
  Cu  Cu9  1  0.698  0.790  0.563  1.0
  Cu  Cu10  1  0.302  0.710  0.063  1.0
  Cu  Cu11  1  0.198  0.210  0.437  1.0
  Br  Br12  1  0.708  0.162  0.073  1.0
  Br  Br13  1  0.792  0.662  0.427  1.0
  Br  Br14  1  0.208  0.838  0.927  1.0
  Br  Br15  1  0.292  0.338  0.573  1.0
  Br  Br16  1  0.727  0.495  0.881  1.0
  Br  Br17  1  0.773  0.995  0.619  1.0
  Br  Br18  1  0.227  0.505  0.119  1.0
  Br  Br19  1  0.273  0.005  0.381  1.0
  Br  Br20  1  0.038  0.192  0.845  1.0
  Br  Br21  1  0.462  0.692  0.655  1.0
  Br  Br22  1  0.538  0.808  0.155  1.0
  Br  Br23  1  0.962  0.308  0.345  1.0
[/CIF]
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The material described by Cs2CuBr3 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and three equivalent Br(3) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Cu(1), two equivalent Br(1), two equivalent Br(3), and three equivalent Br(2) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one Cs(2), one Br(1), one Br(2), and one Br(3) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 1-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Cs2CuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.609
_cell_length_b   10.589
_cell_length_c   13.472
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1085.516
_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  0.767  0.374  0.604  1.0
  Cs  Cs1  1  0.733  0.874  0.896  1.0
  Cs  Cs2  1  0.267  0.626  0.396  1.0
  Cs  Cs3  1  0.233  0.126  0.104  1.0
  Cs  Cs4  1  0.744  0.499  0.160  1.0
  Cs  Cs5  1  0.756  0.999  0.340  1.0
  Cs  Cs6  1  0.244  0.501  0.840  1.0
  Cs  Cs7  1  0.256  0.001  0.660  1.0
  Cu  Cu8  1  0.802  0.290  0.937  1.0
  Cu  Cu9  1  0.698  0.790  0.563  1.0
  Cu  Cu10  1  0.302  0.710  0.063  1.0
  Cu  Cu11  1  0.198  0.210  0.437  1.0
  Br  Br12  1  0.708  0.162  0.073  1.0
  Br  Br13  1  0.792  0.662  0.427  1.0
  Br  Br14  1  0.208  0.838  0.927  1.0
  Br  Br15  1  0.292  0.338  0.573  1.0
  Br  Br16  1  0.727  0.495  0.881  1.0
  Br  Br17  1  0.773  0.995  0.619  1.0
  Br  Br18  1  0.227  0.505  0.119  1.0
  Br  Br19  1  0.273  0.005  0.381  1.0
  Br  Br20  1  0.038  0.192  0.845  1.0
  Br  Br21  1  0.462  0.692  0.655  1.0
  Br  Br22  1  0.538  0.808  0.155  1.0
  Br  Br23  1  0.962  0.308  0.345  1.0
[/CIF]
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