The structure described by CuBSe2 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 B(1)Se4 tetrahedra. B(1) is bonded to four equivalent Se(1) atoms to form BSe4 tetrahedra that share corners with four equivalent B(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent B(1) atoms to form corner-sharing SeCu2B2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.112
_cell_length_b   6.112
_cell_length_c   6.112
_cell_angle_alpha   128.761
_cell_angle_beta   128.761
_cell_angle_gamma   75.395
_symmetry_Int_Tables_number   1
_cell_volume   135.123
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.250  0.500  1.0
  B  B2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.875  0.829  0.454  1.0
  Se  Se5  1  0.375  0.421  0.546  1.0
  Se  Se6  1  0.171  0.625  0.046  1.0
  Se  Se7  1  0.579  0.125  0.954  1.0
[/CIF]
.
The structure described by CuBSe2 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 B(1)Se4 tetrahedra. B(1) is bonded to four equivalent Se(1) atoms to form BSe4 tetrahedra that share corners with four equivalent B(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent B(1) atoms to form corner-sharing SeCu2B2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.112
_cell_length_b   6.112
_cell_length_c   6.112
_cell_angle_alpha   128.761
_cell_angle_beta   128.761
_cell_angle_gamma   75.395
_symmetry_Int_Tables_number   1
_cell_volume   135.123
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.250  0.500  1.0
  B  B2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.875  0.829  0.454  1.0
  Se  Se5  1  0.375  0.421  0.546  1.0
  Se  Se6  1  0.171  0.625  0.046  1.0
  Se  Se7  1  0.579  0.125  0.954  1.0
[/CIF]
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