The compound described by Cs2CuBr4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 13-coordinate geometry to two equivalent Cu(1), two equivalent Br(1), three equivalent Br(2), and six equivalent Br(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and four equivalent Br(3) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Cu(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Cs2CuBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.987
_cell_length_b   10.282
_cell_length_c   12.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1063.613
_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  0.750  0.374  0.605  1.0
  Cs  Cs1  1  0.750  0.874  0.895  1.0
  Cs  Cs2  1  0.250  0.626  0.395  1.0
  Cs  Cs3  1  0.250  0.126  0.105  1.0
  Cs  Cs4  1  0.750  0.493  0.166  1.0
  Cs  Cs5  1  0.750  0.993  0.334  1.0
  Cs  Cs6  1  0.250  0.507  0.834  1.0
  Cs  Cs7  1  0.250  0.007  0.666  1.0
  Cu  Cu8  1  0.750  0.269  0.919  1.0
  Cu  Cu9  1  0.750  0.769  0.581  1.0
  Cu  Cu10  1  0.250  0.731  0.081  1.0
  Cu  Cu11  1  0.250  0.231  0.419  1.0
  Br  Br12  1  0.750  0.497  0.879  1.0
  Br  Br13  1  0.750  0.997  0.621  1.0
  Br  Br14  1  0.250  0.503  0.121  1.0
  Br  Br15  1  0.250  0.003  0.379  1.0
  Br  Br16  1  0.750  0.155  0.080  1.0
  Br  Br17  1  0.750  0.655  0.420  1.0
  Br  Br18  1  0.250  0.845  0.920  1.0
  Br  Br19  1  0.250  0.345  0.580  1.0
  Br  Br20  1  0.483  0.205  0.857  1.0
  Br  Br21  1  0.017  0.705  0.643  1.0
  Br  Br22  1  0.983  0.795  0.143  1.0
  Br  Br23  1  0.517  0.295  0.357  1.0
  Br  Br24  1  0.517  0.795  0.143  1.0
  Br  Br25  1  0.983  0.295  0.357  1.0
  Br  Br26  1  0.017  0.205  0.857  1.0
  Br  Br27  1  0.483  0.705  0.643  1.0
[/CIF]
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The compound described by Cs2CuBr4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 13-coordinate geometry to two equivalent Cu(1), two equivalent Br(1), three equivalent Br(2), and six equivalent Br(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and four equivalent Br(3) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Cu(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Cs2CuBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.987
_cell_length_b   10.282
_cell_length_c   12.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1063.613
_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  0.750  0.374  0.605  1.0
  Cs  Cs1  1  0.750  0.874  0.895  1.0
  Cs  Cs2  1  0.250  0.626  0.395  1.0
  Cs  Cs3  1  0.250  0.126  0.105  1.0
  Cs  Cs4  1  0.750  0.493  0.166  1.0
  Cs  Cs5  1  0.750  0.993  0.334  1.0
  Cs  Cs6  1  0.250  0.507  0.834  1.0
  Cs  Cs7  1  0.250  0.007  0.666  1.0
  Cu  Cu8  1  0.750  0.269  0.919  1.0
  Cu  Cu9  1  0.750  0.769  0.581  1.0
  Cu  Cu10  1  0.250  0.731  0.081  1.0
  Cu  Cu11  1  0.250  0.231  0.419  1.0
  Br  Br12  1  0.750  0.497  0.879  1.0
  Br  Br13  1  0.750  0.997  0.621  1.0
  Br  Br14  1  0.250  0.503  0.121  1.0
  Br  Br15  1  0.250  0.003  0.379  1.0
  Br  Br16  1  0.750  0.155  0.080  1.0
  Br  Br17  1  0.750  0.655  0.420  1.0
  Br  Br18  1  0.250  0.845  0.920  1.0
  Br  Br19  1  0.250  0.345  0.580  1.0
  Br  Br20  1  0.483  0.205  0.857  1.0
  Br  Br21  1  0.017  0.705  0.643  1.0
  Br  Br22  1  0.983  0.795  0.143  1.0
  Br  Br23  1  0.517  0.295  0.357  1.0
  Br  Br24  1  0.517  0.795  0.143  1.0
  Br  Br25  1  0.983  0.295  0.357  1.0
  Br  Br26  1  0.017  0.205  0.857  1.0
  Br  Br27  1  0.483  0.705  0.643  1.0
[/CIF]
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