The compound described by CuBS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent B(1)S4 tetrahedra. B(1) is bonded to four equivalent S(1) atoms to form BS4 tetrahedra that share corners with four equivalent B(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. S(1) is bonded to two equivalent Cu(1) and two equivalent B(1) atoms to form corner-sharing SCu2B2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.985
_cell_length_b   4.985
_cell_length_c   5.730
_cell_angle_alpha   115.783
_cell_angle_beta   115.783
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.256
_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  0.000  0.000  0.000  1.0
  B  B2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.750  0.250  0.500  1.0
  S  S4  1  0.822  0.875  0.250  1.0
  S  S5  1  0.625  0.178  0.750  1.0
  S  S6  1  0.428  0.375  0.250  1.0
  S  S7  1  0.125  0.572  0.750  1.0
[/CIF]
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The compound described by CuBS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent B(1)S4 tetrahedra. B(1) is bonded to four equivalent S(1) atoms to form BS4 tetrahedra that share corners with four equivalent B(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. S(1) is bonded to two equivalent Cu(1) and two equivalent B(1) atoms to form corner-sharing SCu2B2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.985
_cell_length_b   4.985
_cell_length_c   5.730
_cell_angle_alpha   115.783
_cell_angle_beta   115.783
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.256
_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  0.000  0.000  0.000  1.0
  B  B2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.750  0.250  0.500  1.0
  S  S4  1  0.822  0.875  0.250  1.0
  S  S5  1  0.625  0.178  0.750  1.0
  S  S6  1  0.428  0.375  0.250  1.0
  S  S7  1  0.125  0.572  0.750  1.0
[/CIF]
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