data_BaB3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.82
_cell_length_b   10.95
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB3P2
_chemical_formula_sum   'Ba4 B12 P8'
_cell_volume   382.4
_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  Ba12  1  0.32  0.62  0.0  1.0
  Ba  Ba13  1  0.51  0.32  0.0  1.0
  Ba  Ba14  1  0.73  0.8  0.0  1.0
  Ba  Ba15  1  0.1  0.15  0.0  1.0
  B  B0  1  0.66  0.44  0.0  1.0
  B  B1  1  0.16  0.5  0.0  1.0
  B  B2  1  0.07  0.03  0.0  1.0
  B  B3  1  0.75  0.92  0.0  1.0
  B  B4  1  0.23  0.41  0.0  1.0
  B  B5  1  0.59  0.53  0.0  1.0
  B  B6  1  0.82  0.06  0.0  1.0
  B  B7  1  0.0  0.88  0.0  1.0
  B  B8  1  0.74  0.86  0.61  1.0
  B  B9  1  0.09  0.08  0.61  1.0
  B  B10  1  0.15  0.55  0.61  1.0
  B  B11  1  0.67  0.39  0.61  1.0
  P  P16  1  0.68  0.44  0.61  1.0
  P  P17  1  0.15  0.51  0.61  1.0
  P  P18  1  0.09  0.98  0.61  1.0
  P  P19  1  0.73  0.97  0.61  1.0
  P  P20  1  0.77  0.23  0.61  1.0
  P  P21  1  0.05  0.72  0.61  1.0
  P  P22  1  0.18  0.25  0.61  1.0
  P  P23  1  0.64  0.7  0.61  1.0

data_BaB3P2
_symmetry_space_group_name_H-M   P2
_cell_length_a   10.82
_cell_length_b   3.23
_cell_length_c   10.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   BaB3P2
_chemical_formula_sum   'Ba4 B12 P8'
_cell_volume   382.4
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.1  0.0  0.85  1.0
  Ba  Ba1  2  0.32  -0.0  0.32  1.0
  B  B2  2  0.18  -0.0  0.06  1.0
  B  B3  2  0.25  -0.0  0.97  1.0
  B  B4  2  0.26  0.39  0.92  1.0
  B  B5  2  0.33  0.39  0.39  1.0
  B  B6  2  0.34  0.0  0.44  1.0
  B  B7  2  0.41  0.0  0.59  1.0
  P  P8  2  0.23  0.39  0.23  1.0
  P  P9  2  0.27  0.39  0.97  1.0
  P  P10  2  0.32  0.39  0.49  1.0
  P  P11  2  0.36  0.39  0.75  1.0

Ba Ba Ba Ba B B B B B B B B B B B B P P P P P P P P