data_Ba2BP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   17.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BP3
_chemical_formula_sum   'Ba8 B4 P12'
_cell_volume   655.44
_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  1.0  0.03  0.25  1.0
  Ba  Ba5  1  0.06  0.03  0.18  1.0
  Ba  Ba6  1  0.06  0.97  0.72  1.0
  Ba  Ba7  1  0.0  0.09  0.64  1.0
  Ba  Ba8  1  0.09  0.0  0.21  1.0
  Ba  Ba9  1  0.97  0.06  0.14  1.0
  Ba  Ba10  1  0.03  1.0  0.6  1.0
  Ba  Ba11  1  0.03  0.06  0.67  1.0
  B  B0  1  0.02  0.02  0.0  1.0
  B  B1  1  0.04  0.04  0.93  1.0
  B  B2  1  0.07  0.99  0.46  1.0
  B  B3  1  0.99  0.07  0.39  1.0
  P  P12  1  0.99  0.99  0.0  1.0
  P  P13  1  0.07  0.07  0.93  1.0
  P  P14  1  0.04  0.01  0.46  1.0
  P  P15  1  0.01  0.04  0.39  1.0
  P  P16  1  0.19  0.8  0.28  1.0
  P  P17  1  0.87  0.26  0.35  1.0
  P  P18  1  0.23  0.16  0.89  1.0
  P  P19  1  0.83  0.9  0.82  1.0
  P  P20  1  0.9  0.83  0.04  1.0
  P  P21  1  0.16  0.23  0.96  1.0
  P  P22  1  0.8  0.19  0.57  1.0
  P  P23  1  0.26  0.87  0.5  1.0

data_Ba2BP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   17.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BP3
_chemical_formula_sum   'Ba8 B4 P12'
_cell_volume   655.44
_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  0.0  0.09  0.64  1.0
  Ba  Ba1  1  0.03  0.06  0.67  1.0
  Ba  Ba2  1  0.03  1.0  0.6  1.0
  Ba  Ba3  1  0.06  0.97  0.72  1.0
  Ba  Ba4  1  0.06  0.03  0.18  1.0
  Ba  Ba5  1  0.09  0.0  0.21  1.0
  Ba  Ba6  1  0.97  0.06  0.14  1.0
  Ba  Ba7  1  1.0  0.03  0.25  1.0
  B  B8  1  0.02  0.02  -0.0  1.0
  B  B9  1  0.04  0.04  0.93  1.0
  B  B10  1  0.07  0.99  0.46  1.0
  B  B11  1  0.99  0.07  0.39  1.0
  P  P12  1  0.01  0.04  0.39  1.0
  P  P13  1  0.04  0.01  0.46  1.0
  P  P14  1  0.07  0.07  0.93  1.0
  P  P15  1  0.16  0.23  0.96  1.0
  P  P16  1  0.19  0.8  0.28  1.0
  P  P17  1  0.23  0.16  0.89  1.0
  P  P18  1  0.26  0.87  0.5  1.0
  P  P19  1  0.8  0.19  0.57  1.0
  P  P20  1  0.83  0.9  0.82  1.0
  P  P21  1  0.87  0.26  0.35  1.0
  P  P22  1  0.9  0.83  0.04  1.0
  P  P23  1  0.99  0.99  -0.0  1.0

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