The crystal structure described by CuAs crystallizes in the monoclinic C2/m space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), two equivalent Cu(3), two equivalent As(2), and four equivalent As(3) atoms. In the second Cu site, Cu(2) is bonded in a 11-coordinate geometry to one Cu(1), three equivalent Cu(3), one As(1), three equivalent As(2), and three equivalent As(3) atoms. In the third Cu site, Cu(3) is bonded in a 11-coordinate geometry to one Cu(1), three equivalent Cu(2), two equivalent As(1), two equivalent As(2), and three equivalent As(3) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Cu(2), four equivalent Cu(3), and four equivalent As(2) atoms. In the second As site, As(2) is bonded in a 10-coordinate geometry to one Cu(1), two equivalent Cu(3), three equivalent Cu(2), two equivalent As(1), and two equivalent As(2) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to two equivalent Cu(1), three equivalent Cu(2), and three equivalent Cu(3) atoms. is represented by the CIF card [CIF]
data_CuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.162
_cell_length_b   6.890
_cell_length_c   6.527
_cell_angle_alpha   67.738
_cell_angle_beta   71.408
_cell_angle_gamma   72.420
_symmetry_Int_Tables_number   1
_cell_volume   160.633
_cell_formula_units_Z   5
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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.745  0.241  0.268  1.0
  Cu  Cu2  1  0.255  0.759  0.732  1.0
  Cu  Cu3  1  0.891  0.785  0.433  1.0
  Cu  Cu4  1  0.109  0.215  0.567  1.0
  As  As5  1  0.500  0.500  0.500  1.0
  As  As6  1  0.842  0.465  0.850  1.0
  As  As7  1  0.158  0.535  0.150  1.0
  As  As8  1  0.630  0.004  0.737  1.0
  As  As9  1  0.370  0.996  0.263  1.0
[/CIF]
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The crystal structure described by CuAs crystallizes in the monoclinic C2/m space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), two equivalent Cu(3), two equivalent As(2), and four equivalent As(3) atoms. In the second Cu site, Cu(2) is bonded in a 11-coordinate geometry to one Cu(1), three equivalent Cu(3), one As(1), three equivalent As(2), and three equivalent As(3) atoms. In the third Cu site, Cu(3) is bonded in a 11-coordinate geometry to one Cu(1), three equivalent Cu(2), two equivalent As(1), two equivalent As(2), and three equivalent As(3) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Cu(2), four equivalent Cu(3), and four equivalent As(2) atoms. In the second As site, As(2) is bonded in a 10-coordinate geometry to one Cu(1), two equivalent Cu(3), three equivalent Cu(2), two equivalent As(1), and two equivalent As(2) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to two equivalent Cu(1), three equivalent Cu(2), and three equivalent Cu(3) atoms. is represented by the CIF card [CIF]
data_CuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.162
_cell_length_b   6.890
_cell_length_c   6.527
_cell_angle_alpha   67.738
_cell_angle_beta   71.408
_cell_angle_gamma   72.420
_symmetry_Int_Tables_number   1
_cell_volume   160.633
_cell_formula_units_Z   5
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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.745  0.241  0.268  1.0
  Cu  Cu2  1  0.255  0.759  0.732  1.0
  Cu  Cu3  1  0.891  0.785  0.433  1.0
  Cu  Cu4  1  0.109  0.215  0.567  1.0
  As  As5  1  0.500  0.500  0.500  1.0
  As  As6  1  0.842  0.465  0.850  1.0
  As  As7  1  0.158  0.535  0.150  1.0
  As  As8  1  0.630  0.004  0.737  1.0
  As  As9  1  0.370  0.996  0.263  1.0
[/CIF]
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