data_Ba2Cu3P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39
_cell_length_b   8.39
_cell_length_c   8.39
_cell_angle_alpha   112.04
_cell_angle_beta   84.21
_cell_angle_gamma   136.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Cu3P4
_chemical_formula_sum   'Ba4 Cu6 P8'
_cell_volume   362.73
_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  0.78  0.36  0.11  1.0
  Ba  Ba1  1  0.91  0.86  0.0  1.0
  Ba  Ba2  1  0.09  0.86  0.11  1.0
  Ba  Ba3  1  0.6  0.36  0.0  1.0
  Cu  Cu4  1  0.0  0.0  0.55  1.0
  Cu  Cu5  1  0.0  0.0  0.66  1.0
  Cu  Cu6  1  0.0  0.75  0.66  1.0
  Cu  Cu7  1  0.69  0.48  0.55  1.0
  Cu  Cu8  1  0.0  0.75  0.55  1.0
  Cu  Cu9  1  0.69  0.48  0.45  1.0
  P  P10  1  0.24  0.49  0.11  1.0
  P  P11  1  0.45  0.74  0.0  1.0
  P  P12  1  0.24  0.51  0.0  1.0
  P  P13  1  0.45  0.71  0.11  1.0
  P  P14  1  0.45  0.99  0.0  1.0
  P  P15  1  0.24  0.24  0.11  1.0
  P  P16  1  0.24  0.21  0.0  1.0
  P  P17  1  0.45  0.01  0.11  1.0

data_Ba2Cu3P4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.21
_cell_length_b   8.39
_cell_length_c   8.39
_cell_angle_alpha   67.96
_cell_angle_beta   68.26
_cell_angle_gamma   68.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Cu3P4
_chemical_formula_sum   'Ba4 Cu6 P8'
_cell_volume   362.73
_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  0.14  0.95  0.0  1.0
  Ba  Ba1  1  0.24  0.78  0.89  1.0
  Ba  Ba2  1  0.64  0.76  0.0  1.0
  Ba  Ba3  1  0.75  0.58  0.89  1.0
  Cu  Cu4  1  0.08  0.79  0.45  1.0
  Cu  Cu5  1  0.55  0.0  0.45  1.0
  Cu  Cu6  1  0.66  0.0  0.34  1.0
  Cu  Cu7  1  0.8  0.75  0.45  1.0
  Cu  Cu8  1  0.91  0.75  0.34  1.0
  Cu  Cu9  1  0.97  0.79  0.55  1.0
  P  P10  1  0.01  0.54  0.0  1.0
  P  P11  1  0.09  0.57  0.89  1.0
  P  P12  1  0.26  0.29  0.0  1.0
  P  P13  1  0.4  0.26  0.89  1.0
  P  P14  1  0.49  0.27  0.0  1.0
  P  P15  1  0.62  0.25  0.89  1.0
  P  P16  1  0.79  0.97  0.0  1.0
  P  P17  1  0.87  1.0  0.89  1.0

Ba Ba Ba Ba Cu Cu Cu Cu Cu Cu P P P P P P P P
Ba Ba Ba Ba Cu Cu Cu Cu Cu Cu P P P P P P P P 0 14 o - o 0 17 o o o 0 3 o o o 1 16 + + o 1 15 + + o 1 2 + o o 4 5 o o o 6 8 o o o 7 9 o o o 10 12 o o o 11 13 o o o 14 17 o + o 15 16 o o o 