The material structure described by CuAsSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent As(1)Se4 tetrahedra. As(1) is bonded to four equivalent Se(1) atoms to form AsSe4 tetrahedra that share corners with four equivalent As(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent As(1) atoms to form corner-sharing SeCu2As2 tetrahedra. is represented by the CIF card [CIF]
data_CuAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.220
_cell_length_b   7.220
_cell_length_c   7.220
_cell_angle_alpha   132.688
_cell_angle_beta   132.688
_cell_angle_gamma   69.145
_symmetry_Int_Tables_number   1
_cell_volume   199.561
_cell_formula_units_Z   2
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  0.250  0.750  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  As  As2  1  0.750  0.250  0.500  1.0
  As  As3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.875  0.406  0.031  1.0
  Se  Se5  1  0.156  0.125  0.531  1.0
  Se  Se6  1  0.375  0.844  0.969  1.0
  Se  Se7  1  0.594  0.625  0.469  1.0
[/CIF]
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The material structure described by CuAsSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent As(1)Se4 tetrahedra. As(1) is bonded to four equivalent Se(1) atoms to form AsSe4 tetrahedra that share corners with four equivalent As(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent As(1) atoms to form corner-sharing SeCu2As2 tetrahedra. is represented by the CIF card [CIF]
data_CuAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.220
_cell_length_b   7.220
_cell_length_c   7.220
_cell_angle_alpha   132.688
_cell_angle_beta   132.688
_cell_angle_gamma   69.145
_symmetry_Int_Tables_number   1
_cell_volume   199.561
_cell_formula_units_Z   2
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  0.250  0.750  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  As  As2  1  0.750  0.250  0.500  1.0
  As  As3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.875  0.406  0.031  1.0
  Se  Se5  1  0.156  0.125  0.531  1.0
  Se  Se6  1  0.375  0.844  0.969  1.0
  Se  Se7  1  0.594  0.625  0.469  1.0
[/CIF]
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