data_Ba(CuP2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.8
_cell_length_b   9.89
_cell_length_c   5.8
_cell_angle_alpha   82.55
_cell_angle_beta   65.24
_cell_angle_gamma   32.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(CuP2)2
_chemical_formula_sum   'Ba2 Cu4 P8'
_cell_volume   265.61
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.36  0.56  0.75  1.0
  Cu  Cu2  1  0.73  0.12  0.2  1.0
  Cu  Cu3  1  0.73  0.12  0.8  1.0
  Cu  Cu4  1  0.09  0.68  0.95  1.0
  Cu  Cu5  1  0.09  0.68  0.56  1.0
  P  P6  1  0.1  0.08  0.47  1.0
  P  P7  1  0.36  0.17  0.47  1.0
  P  P8  1  0.36  0.08  0.53  1.0
  P  P9  1  0.1  0.17  0.53  1.0
  P  P10  1  0.72  0.64  0.22  1.0
  P  P11  1  0.46  0.73  0.22  1.0
  P  P12  1  0.46  0.64  0.29  1.0
  P  P13  1  0.72  0.73  0.29  1.0

data_Ba(CuP2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.46
_cell_length_b   5.8
_cell_length_c   9.89
_cell_angle_alpha   82.55
_cell_angle_beta   73.98
_cell_angle_gamma   61.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(CuP2)2
_chemical_formula_sum   'Ba2 Cu4 P8'
_cell_volume   265.61
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.44  0.88  0.93  1.0
  Cu  Cu2  1  0.32  0.35  0.78  1.0
  Cu  Cu3  1  0.32  0.95  0.78  1.0
  Cu  Cu4  1  0.88  0.07  0.85  1.0
  Cu  Cu5  1  0.88  0.47  0.85  1.0
  P  P6  1  0.27  0.31  0.19  1.0
  P  P7  1  0.27  0.99  0.45  1.0
  P  P8  1  0.36  0.06  0.36  1.0
  P  P9  1  0.36  0.25  0.1  1.0
  P  P10  1  0.83  0.17  0.52  1.0
  P  P11  1  0.83  0.37  0.26  1.0
  P  P12  1  0.92  0.11  0.44  1.0
  P  P13  1  0.92  0.43  0.18  1.0

Ba Ba Cu Cu Cu Cu P P P P P P P P