data_CuB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   6.03
_cell_angle_alpha   103.01
_cell_angle_beta   103.01
_cell_angle_gamma   58.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2As
_chemical_formula_sum   'Cu1 B2 As1'
_cell_volume   47.43
_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  0.71  0.0  0.24  1.0
  B  B1  1  0.46  0.0  0.9  1.0
  B  B2  1  0.87  0.0  0.9  1.0
  As  As0  1  0.04  0.0  0.69  1.0

data_CuB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.08
_cell_length_c   6.03
_cell_angle_alpha   103.01
_cell_angle_beta   90.0
_cell_angle_gamma   119.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2As
_chemical_formula_sum   'Cu1 B2 As1'
_cell_volume   47.43
_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  0.0  0.29  0.76  1.0
  B  B1  1  0.0  0.13  0.1  1.0
  B  B2  1  0.0  0.54  0.1  1.0
  As  As3  1  0.0  0.96  0.31  1.0

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