data_CuB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   145.08
_cell_angle_beta   134.91
_cell_angle_gamma   58.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2As
_chemical_formula_sum   'Cu1 B2 As1'
_cell_volume   51.9
_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  Cu3  1  0.0  0.0  0.25  1.0
  B  B1  1  0.0  0.0  0.18  1.0
  B  B2  1  0.52  0.0  0.63  1.0
  As  As0  1  0.0  0.94  0.77  1.0

data_CuB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.88
_cell_length_c   5.05
_cell_angle_alpha   112.54
_cell_angle_beta   107.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2As
_chemical_formula_sum   'Cu1 B2 As1'
_cell_volume   51.9
_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  0.75  0.75  0.75  1.0
  B  B1  1  0.82  0.82  0.82  1.0
  B  B2  1  0.89  0.37  0.89  1.0
  As  As3  1  0.23  0.17  0.17  1.0

Cu B B As
Cu B B As 0 1 o o o 0 2 o o o 0 2 - o - 0 3 o - - 1 2 o o o 1 2 - o - 1 3 o - - 2 3 + - o 