data_BaB2P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   6.54
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   97.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2P7
_chemical_formula_sum   'Ba2 B4 P14'
_cell_volume   421.29
_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  Ba4  1  0.09  0.91  0.86  1.0
  Ba  Ba5  1  0.83  0.64  0.18  1.0
  B  B0  1  0.05  0.91  0.55  1.0
  B  B1  1  0.86  0.64  0.49  1.0
  B  B2  1  0.44  0.91  0.53  1.0
  B  B3  1  0.47  0.64  0.51  1.0
  P  P6  1  0.97  0.91  0.73  1.0
  P  P7  1  0.94  0.64  0.31  1.0
  P  P8  1  0.32  0.91  0.11  1.0
  P  P9  1  0.59  0.64  0.93  1.0
  P  P10  1  0.56  0.91  0.96  1.0
  P  P11  1  0.36  0.64  0.08  1.0
  P  P12  1  0.05  0.09  0.78  1.0
  P  P13  1  0.86  0.36  0.26  1.0
  P  P14  1  0.86  0.45  0.26  1.0
  P  P15  1  0.05  0.18  0.78  1.0
  P  P16  1  0.97  0.42  0.4  1.0
  P  P17  1  0.95  0.15  0.64  1.0
  P  P18  1  0.95  0.13  0.64  1.0
  P  P19  1  0.97  0.4  0.4  1.0

data_BaB2P7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.54
_cell_length_b   7.12
_cell_length_c   9.12
_cell_angle_alpha   97.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaB2P7
_chemical_formula_sum   'Ba2 B4 P14'
_cell_volume   421.29
_cell_formula_units_Z   2
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  0.14  0.13  0.34  1.0
  B  B1  2  0.14  0.1  0.03  1.0
  B  B2  2  0.14  0.48  0.01  1.0
  P  P3  2  0.14  0.02  0.21  1.0
  P  P4  2  0.14  0.37  0.59  1.0
  P  P5  2  0.14  0.6  0.44  1.0
  P  P6  2  0.32  0.1  0.26  1.0
  P  P7  2  0.35  0.99  0.12  1.0
  P  P8  2  0.37  0.99  0.12  1.0
  P  P9  2  0.41  0.1  0.26  1.0

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