data_Cu2BAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BAs
_chemical_formula_sum   'Cu2 B1 As1'
_cell_volume   50.44
_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  Cu2  1  0.24  0.75  0.46  1.0
  Cu  Cu3  1  0.24  0.25  0.46  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.47  0.0  0.0  1.0

data_Cu2BAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   109.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BAs
_chemical_formula_sum   'Cu2 B1 As1'
_cell_volume   50.44
_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  0.46  0.24  0.75  1.0
  Cu  Cu1  1  0.46  0.24  0.25  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.47  0.0  1.0

Cu Cu B As
Cu Cu B As 0 2 o + o 0 2 o + + 0 1 o + o 0 1 o o o 0 3 o + o 0 3 o + + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 o o o 
Cu2BAs crystallizes in the triclinic P1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to two equivalent Cu(2), two equivalent B(1), and two equivalent As(1) atoms. There is one shorter (2.12 Å) and one longer (2.17 Å) Cu(1)-Cu(2) bond length. There is one shorter (2.15 Å) and one longer (2.32 Å) Cu(1)-B(1) bond length. There is one shorter (1.79 Å) and one longer (1.98 Å) Cu(1)-As(1) bond length. 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 As(1) atoms. There is one shorter (1.79 Å) and one longer (1.98 Å) Cu(2)-B(1) bond length. There is one shorter (2.15 Å) and one longer (2.32 Å) Cu(2)-As(1) bond length. B(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent As(1) atoms. There is one shorter (2.02 Å) and one longer (2.27 Å) B(1)-As(1) bond length. As(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent B(1) atoms.