data_Cu2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   3.69
_cell_angle_alpha   106.08
_cell_angle_beta   106.08
_cell_angle_gamma   108.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BSe
_chemical_formula_sum   'Cu2 B1 Se1'
_cell_volume   56.13
_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  Cu1  1  0.38  0.73  0.62  1.0
  Cu  Cu2  1  0.38  0.27  0.62  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.5  0.0  0.0  1.0

data_Cu2BSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.27
_cell_length_c   4.27
_cell_angle_alpha   108.3
_cell_angle_beta   106.08
_cell_angle_gamma   106.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BSe
_chemical_formula_sum   'Cu2 B1 Se1'
_cell_volume   56.13
_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  0.62  0.38  0.27  1.0
  Cu  Cu1  1  0.62  0.38  0.73  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.5  0.0  1.0

Cu Cu B Se
Cu Cu B Se 0 3 o + + 0 1 o o o 0 1 o + o 0 2 + + + 1 2 o o o 1 3 o o + 2 3 - o o 2 3 o o o 
Cu2BSe crystallizes in the triclinic P1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to two equivalent Cu(2) and one Se(1) atom. There is one shorter (1.96 Å) and one longer (2.31 Å) Cu(1)-Cu(2) bond length. The Cu(1)-Se(1) bond length is 1.37 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent B(1), and two equivalent Se(1) atoms. There is one shorter (2.13 Å) and one longer (2.61 Å) Cu(2)-B(1) bond length. There is one shorter (2.10 Å) and one longer (2.54 Å) Cu(2)-Se(1) bond length. B(1) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and two equivalent Se(1) atoms. There is one shorter (2.13 Å) and one longer (2.14 Å) B(1)-Se(1) bond length. Se(1) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and two equivalent B(1) atoms.