data_Ba3BP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.27
_cell_length_b   11.76
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3BP
_chemical_formula_sum   'Ba12 B4 P4'
_cell_volume   772.19
_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
  Ba  Ba4  1  0.48  0.82  0.8  1.0
  Ba  Ba5  1  0.91  0.94  0.83  1.0
  Ba  Ba6  1  0.78  0.94  0.15  1.0
  Ba  Ba7  1  0.35  0.82  0.12  1.0
  Ba  Ba8  1  0.81  0.79  0.58  1.0
  Ba  Ba9  1  0.59  0.97  0.55  1.0
  Ba  Ba10  1  0.46  0.91  0.36  1.0
  Ba  Ba11  1  0.67  0.86  0.39  1.0
  Ba  Ba12  1  0.46  0.97  0.36  1.0
  Ba  Ba13  1  0.67  0.79  0.39  1.0
  Ba  Ba14  1  0.81  0.86  0.58  1.0
  Ba  Ba15  1  0.59  0.91  0.55  1.0
  B  B0  1  0.73  0.82  0.26  1.0
  B  B1  1  0.67  0.94  0.23  1.0
  B  B2  1  0.53  0.94  0.69  1.0
  B  B3  1  0.6  0.82  0.71  1.0
  P  P16  1  0.13  0.0  0.97  1.0
  P  P17  1  0.0  0.0  0.0  1.0
  P  P18  1  0.13  0.88  0.97  1.0
  P  P19  1  0.0  0.88  0.0  1.0

data_Ba3BP
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.94
_cell_length_b   8.27
_cell_length_c   11.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3BP
_chemical_formula_sum   'Ba12 B4 P4'
_cell_volume   772.19
_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
  Ba  Ba0  1  0.12  0.35  0.82  1.0
  Ba  Ba1  1  0.15  0.78  0.94  1.0
  Ba  Ba2  1  0.36  0.46  0.91  1.0
  Ba  Ba3  1  0.36  0.46  0.97  1.0
  Ba  Ba4  1  0.39  0.67  0.79  1.0
  Ba  Ba5  1  0.39  0.67  0.86  1.0
  Ba  Ba6  1  0.55  0.59  0.91  1.0
  Ba  Ba7  1  0.55  0.59  0.97  1.0
  Ba  Ba8  1  0.58  0.81  0.79  1.0
  Ba  Ba9  1  0.58  0.81  0.86  1.0
  Ba  Ba10  1  0.8  0.48  0.82  1.0
  Ba  Ba11  1  0.83  0.91  0.94  1.0
  B  B12  1  0.23  0.67  0.94  1.0
  B  B13  1  0.26  0.73  0.82  1.0
  B  B14  1  0.69  0.53  0.94  1.0
  B  B15  1  0.71  0.6  0.82  1.0
  P  P16  1  0.0  0.0  0.0  1.0
  P  P17  1  0.0  0.0  0.88  1.0
  P  P18  1  0.97  0.13  0.0  1.0
  P  P19  1  0.97  0.13  0.88  1.0

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