The material structure described by CuAsSe2 crystallizes in the trigonal R3m space group. Cu(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent As(1)Se4 tetrahedra. As(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form AsSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent As(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cu(1) and one As(1) atom to form SeCu3As tetrahedra that share corners with six equivalent Se(1)Cu3As tetrahedra and corners with six equivalent Se(2)CuAs3 tetrahedra. In the second Se site, Se(2) is bonded to one Cu(1) and three equivalent As(1) atoms to form SeCuAs3 tetrahedra that share corners with six equivalent Se(1)Cu3As tetrahedra and corners with six equivalent Se(2)CuAs3 tetrahedra. is represented by the CIF card [CIF]
data_CuAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.382
_cell_length_b   6.382
_cell_length_c   6.382
_cell_angle_alpha   40.244
_cell_angle_beta   40.244
_cell_angle_gamma   40.244
_symmetry_Int_Tables_number   1
_cell_volume   97.812
_cell_formula_units_Z   1
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  0.492  0.492  0.492  1.0
  As  As1  1  0.995  0.995  0.995  1.0
  Se  Se2  1  0.132  0.132  0.132  1.0
  Se  Se3  1  0.632  0.632  0.632  1.0
[/CIF]
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The material structure described by CuAsSe2 crystallizes in the trigonal R3m space group. Cu(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent As(1)Se4 tetrahedra. As(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form AsSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent As(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cu(1) and one As(1) atom to form SeCu3As tetrahedra that share corners with six equivalent Se(1)Cu3As tetrahedra and corners with six equivalent Se(2)CuAs3 tetrahedra. In the second Se site, Se(2) is bonded to one Cu(1) and three equivalent As(1) atoms to form SeCuAs3 tetrahedra that share corners with six equivalent Se(1)Cu3As tetrahedra and corners with six equivalent Se(2)CuAs3 tetrahedra. is represented by the CIF card [CIF]
data_CuAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.382
_cell_length_b   6.382
_cell_length_c   6.382
_cell_angle_alpha   40.244
_cell_angle_beta   40.244
_cell_angle_gamma   40.244
_symmetry_Int_Tables_number   1
_cell_volume   97.812
_cell_formula_units_Z   1
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  0.492  0.492  0.492  1.0
  As  As1  1  0.995  0.995  0.995  1.0
  Se  Se2  1  0.132  0.132  0.132  1.0
  Se  Se3  1  0.632  0.632  0.632  1.0
[/CIF]
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