data_Ba4BP7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   25.45
_cell_length_b   6.22
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4BP7
_chemical_formula_sum   'Ba8 B2 P14'
_cell_volume   949.7
_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  Ba2  1  0.07  0.16  0.36  1.0
  Ba  Ba3  1  0.1  0.06  0.36  1.0
  Ba  Ba4  1  0.35  0.06  0.36  1.0
  Ba  Ba5  1  0.38  0.16  0.36  1.0
  Ba  Ba6  1  0.01  0.52  0.63  1.0
  Ba  Ba7  1  0.16  0.7  0.63  1.0
  Ba  Ba8  1  0.29  0.7  0.63  1.0
  Ba  Ba9  1  0.44  0.52  0.63  1.0
  B  B0  1  0.0  0.67  0.44  1.0
  B  B1  1  0.72  0.55  0.44  1.0
  P  P10  1  0.37  0.46  0.8  1.0
  P  P11  1  0.8  0.76  0.8  1.0
  P  P12  1  0.64  0.76  0.8  1.0
  P  P13  1  0.08  0.46  0.8  1.0
  P  P14  1  0.83  0.19  0.86  1.0
  P  P15  1  0.34  0.03  0.86  1.0
  P  P16  1  0.11  0.03  0.86  1.0
  P  P17  1  0.62  0.19  0.86  1.0
  P  P18  1  0.96  0.61  0.63  1.0
  P  P19  1  0.21  0.61  0.63  1.0
  P  P20  1  0.24  0.61  0.63  1.0
  P  P21  1  0.49  0.61  0.63  1.0
  P  P22  1  0.0  0.81  0.45  1.0
  P  P23  1  0.72  0.41  0.45  1.0

data_Ba4BP7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.0
_cell_length_b   6.22
_cell_length_c   25.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4BP7
_chemical_formula_sum   'Ba8 B2 P14'
_cell_volume   949.7
_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  0.37  0.48  0.56  1.0
  Ba  Ba1  1  0.37  0.48  0.99  1.0
  Ba  Ba2  1  0.37  0.3  0.71  1.0
  Ba  Ba3  1  0.37  0.3  0.84  1.0
  Ba  Ba4  1  0.64  0.84  0.62  1.0
  Ba  Ba5  1  0.64  0.84  0.93  1.0
  Ba  Ba6  1  0.64  0.94  0.65  1.0
  Ba  Ba7  1  0.64  0.94  0.9  1.0
  B  B8  1  0.56  0.33  0.0  1.0
  B  B9  1  0.56  0.45  0.28  1.0
  P  P10  1  0.14  0.97  0.66  1.0
  P  P11  1  0.14  0.97  0.89  1.0
  P  P12  1  0.14  0.81  0.17  1.0
  P  P13  1  0.14  0.81  0.38  1.0
  P  P14  1  0.2  0.54  0.63  1.0
  P  P15  1  0.2  0.54  0.92  1.0
  P  P16  1  0.2  0.24  0.2  1.0
  P  P17  1  0.2  0.24  0.36  1.0
  P  P18  1  0.37  0.39  0.04  1.0
  P  P19  1  0.37  0.39  0.51  1.0
  P  P20  1  0.37  0.39  0.76  1.0
  P  P21  1  0.37  0.39  0.79  1.0
  P  P22  1  0.55  0.19  0.0  1.0
  P  P23  1  0.55  0.59  0.28  1.0

Ba Ba Ba Ba Ba Ba Ba Ba B B P P P P P P P P P P P P P P
Ba Ba Ba Ba Ba Ba Ba Ba B B P P P P P P P P P P P P P P 0 1 o o o 0 16 o o o 0 16 o o - 1 16 o o o 1 16 o o - 2 3 o o o 2 15 o o o 2 15 o o - 3 15 o o o 3 15 o o - 4 8 o o o 4 18 - o o 4 13 o o o 5 19 o o o 5 16 o + o 6 20 o o o 6 15 o + o 7 21 o o o 7 10 o o o 8 22 o o o 8 18 - o o 9 23 o o o 9 11 o o o 9 12 o o o 10 15 o o o 11 14 o + o 12 17 o + o 13 16 o o o 19 20 o o o 