The material described by CuBrSe3 crystallizes in the orthorhombic Pmna space group. Cu(1) is bonded to two equivalent Se(1) and two equivalent Br(1) atoms to form corner-sharing CuSe2Br2 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Cu(1), one Se(1), and one Se(2) atom. In the second Se site, Se(2) is bonded in a water-like geometry to two equivalent Se(1) atoms. Br(1) is bonded in a bent 150 degrees geometry to two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_CuSe3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.807
_cell_length_b   7.586
_cell_length_c   14.372
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   524.088
_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
  Cu  Cu0  1  0.792  0.750  0.750  1.0
  Cu  Cu1  1  0.208  0.250  0.750  1.0
  Cu  Cu2  1  0.208  0.250  0.250  1.0
  Cu  Cu3  1  0.792  0.750  0.250  1.0
  Se  Se4  1  0.078  0.653  0.126  1.0
  Se  Se5  1  0.922  0.153  0.626  1.0
  Se  Se6  1  0.078  0.847  0.626  1.0
  Se  Se7  1  0.815  0.737  0.500  1.0
  Se  Se8  1  0.185  0.237  0.000  1.0
  Se  Se9  1  0.815  0.763  0.000  1.0
  Se  Se10  1  0.922  0.153  0.374  1.0
  Se  Se11  1  0.185  0.263  0.500  1.0
  Se  Se12  1  0.922  0.347  0.874  1.0
  Se  Se13  1  0.078  0.847  0.374  1.0
  Se  Se14  1  0.078  0.653  0.874  1.0
  Se  Se15  1  0.922  0.347  0.126  1.0
  Br  Br16  1  0.500  0.000  0.191  1.0
  Br  Br17  1  0.500  0.500  0.309  1.0
  Br  Br18  1  0.500  0.000  0.809  1.0
  Br  Br19  1  0.500  0.500  0.691  1.0
[/CIF]
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The material described by CuBrSe3 crystallizes in the orthorhombic Pmna space group. Cu(1) is bonded to two equivalent Se(1) and two equivalent Br(1) atoms to form corner-sharing CuSe2Br2 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Cu(1), one Se(1), and one Se(2) atom. In the second Se site, Se(2) is bonded in a water-like geometry to two equivalent Se(1) atoms. Br(1) is bonded in a bent 150 degrees geometry to two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_CuSe3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.807
_cell_length_b   7.586
_cell_length_c   14.372
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   524.088
_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
  Cu  Cu0  1  0.792  0.750  0.750  1.0
  Cu  Cu1  1  0.208  0.250  0.750  1.0
  Cu  Cu2  1  0.208  0.250  0.250  1.0
  Cu  Cu3  1  0.792  0.750  0.250  1.0
  Se  Se4  1  0.078  0.653  0.126  1.0
  Se  Se5  1  0.922  0.153  0.626  1.0
  Se  Se6  1  0.078  0.847  0.626  1.0
  Se  Se7  1  0.815  0.737  0.500  1.0
  Se  Se8  1  0.185  0.237  0.000  1.0
  Se  Se9  1  0.815  0.763  0.000  1.0
  Se  Se10  1  0.922  0.153  0.374  1.0
  Se  Se11  1  0.185  0.263  0.500  1.0
  Se  Se12  1  0.922  0.347  0.874  1.0
  Se  Se13  1  0.078  0.847  0.374  1.0
  Se  Se14  1  0.078  0.653  0.874  1.0
  Se  Se15  1  0.922  0.347  0.126  1.0
  Br  Br16  1  0.500  0.000  0.191  1.0
  Br  Br17  1  0.500  0.500  0.309  1.0
  Br  Br18  1  0.500  0.000  0.809  1.0
  Br  Br19  1  0.500  0.500  0.691  1.0
[/CIF]
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