data_CuBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   145.86
_cell_angle_beta   145.86
_cell_angle_gamma   49.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBAs2
_chemical_formula_sum   'Cu1 B1 As2'
_cell_volume   60.68
_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  0.7  0.0  0.63  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.26  1.0
  As  As1  1  0.0  0.7  0.63  1.0

data_CuBAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   5.78
_cell_angle_alpha   107.07
_cell_angle_beta   107.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBAs2
_chemical_formula_sum   'Cu1 B1 As2'
_cell_volume   60.68
_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  0.37  0.0  0.07  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.07  0.7  0.07  1.0
  As  As3  1  0.74  0.0  0.74  1.0

Cu B As As