data_CuBP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.75
_cell_length_b   3.94
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBP3
_chemical_formula_sum   'Cu4 B4 P12'
_cell_volume   341.87
_cell_formula_units_Z   4
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  Cu4  1  0.69  0.38  0.41  1.0
  Cu  Cu5  1  0.69  0.56  0.47  1.0
  Cu  Cu6  1  0.06  0.56  0.47  1.0
  Cu  Cu7  1  0.06  0.38  0.41  1.0
  B  B0  1  0.88  0.0  0.0  1.0
  B  B1  1  0.49  0.0  0.94  1.0
  B  B2  1  0.87  0.0  0.0  1.0
  B  B3  1  0.26  0.0  0.94  1.0
  P  P8  1  0.52  0.43  0.58  1.0
  P  P9  1  0.86  0.51  0.63  1.0
  P  P10  1  0.86  0.43  0.25  1.0
  P  P11  1  0.52  0.51  0.31  1.0
  P  P12  1  0.23  0.51  0.31  1.0
  P  P13  1  0.9  0.43  0.25  1.0
  P  P14  1  0.9  0.51  0.63  1.0
  P  P15  1  0.23  0.43  0.58  1.0
  P  P16  1  0.0  0.8  0.63  1.0
  P  P17  1  0.38  0.14  0.68  1.0
  P  P18  1  0.38  0.8  0.2  1.0
  P  P19  1  0.0  0.14  0.26  1.0

data_CuBP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   5.88
_cell_length_c   14.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBP3
_chemical_formula_sum   'Cu4 B4 P12'
_cell_volume   341.87
_cell_formula_units_Z   4
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  0.38  0.41  0.06  1.0
  Cu  Cu1  1  0.38  0.41  0.69  1.0
  Cu  Cu2  1  0.56  0.47  0.06  1.0
  Cu  Cu3  1  0.56  0.47  0.69  1.0
  B  B4  1  0.0  -0.0  0.88  1.0
  B  B5  1  0.0  -0.0  0.87  1.0
  B  B6  1  0.0  0.94  0.26  1.0
  B  B7  1  0.0  0.94  0.49  1.0
  P  P8  1  0.14  0.26  0.0  1.0
  P  P9  1  0.14  0.68  0.38  1.0
  P  P10  1  0.43  0.25  0.86  1.0
  P  P11  1  0.43  0.25  0.9  1.0
  P  P12  1  0.43  0.58  0.23  1.0
  P  P13  1  0.43  0.58  0.52  1.0
  P  P14  1  0.51  0.31  0.23  1.0
  P  P15  1  0.51  0.31  0.52  1.0
  P  P16  1  0.51  0.63  0.86  1.0
  P  P17  1  0.51  0.63  0.9  1.0
  P  P18  1  0.8  0.2  0.38  1.0
  P  P19  1  0.8  0.63  0.0  1.0

Cu Cu Cu Cu B B B B P P P P P P P P P P P P