data_Ba5B2P9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   19.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5B2P9
_chemical_formula_sum   'Ba5 B2 P9'
_cell_volume   597.43
_cell_formula_units_Z   1
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  0.0  0.74  0.0  1.0
  Ba  Ba3  1  0.74  0.0  0.0  1.0
  Ba  Ba4  1  0.74  0.74  0.77  1.0
  Ba  Ba5  1  0.74  0.74  0.06  1.0
  Ba  Ba6  1  0.74  0.74  0.92  1.0
  B  B0  1  0.0  0.0  0.43  1.0
  B  B1  1  0.0  0.0  0.4  1.0
  P  P7  1  0.0  0.0  0.0  1.0
  P  P8  1  0.74  0.0  0.4  1.0
  P  P9  1  0.0  0.74  0.4  1.0
  P  P10  1  0.74  0.0  0.43  1.0
  P  P11  1  0.0  0.74  0.43  1.0
  P  P12  1  0.74  0.74  0.87  1.0
  P  P13  1  0.74  0.74  0.96  1.0
  P  P14  1  0.74  0.0  0.92  1.0
  P  P15  1  0.0  0.74  0.92  1.0

data_Ba5B2P9
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   19.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba5B2P9
_chemical_formula_sum   'Ba10 B4 P18'
_cell_volume   1194.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.37  0.37  0.0  1.0
  Ba  Ba1  2  0.24  0.5  0.06  1.0
  Ba  Ba2  2  0.24  0.5  0.77  1.0
  Ba  Ba3  2  0.24  0.5  0.92  1.0
  B  B4  2  0.0  0.0  0.4  1.0
  B  B5  2  0.0  0.0  0.43  1.0
  P  P6  4  0.37  0.37  0.4  1.0
  P  P7  4  0.37  0.37  0.43  1.0
  P  P8  4  0.37  0.37  0.92  1.0
  P  P9  2  0.0  0.0  0.0  1.0
  P  P10  2  0.24  0.5  0.87  1.0
  P  P11  2  0.24  0.5  0.96  1.0

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