data_Ba3P4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   7.32
_cell_length_c   7.64
_cell_angle_alpha   76.25
_cell_angle_beta   78.41
_cell_angle_gamma   63.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3P4O13
_chemical_formula_sum   'Ba3 P4 O13'
_cell_volume   333.81
_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  Ba0  1  0.96  0.7  0.83  1.0
  Ba  Ba1  1  0.13  0.62  0.43  1.0
  Ba  Ba2  1  0.65  0.82  0.93  1.0
  P  P3  1  0.12  0.83  0.97  1.0
  P  P4  1  0.52  0.19  0.59  1.0
  P  P5  1  0.06  0.16  0.0  1.0
  P  P6  1  0.63  0.21  0.82  1.0
  O  O7  1  0.5  0.28  0.81  1.0
  O  O8  1  0.92  0.59  0.55  1.0
  O  O9  1  0.57  0.75  0.97  1.0
  O  O10  1  0.03  0.96  0.97  1.0
  O  O11  1  0.97  0.78  0.96  1.0
  O  O12  1  0.48  0.15  0.49  1.0
  O  O13  1  0.16  0.37  0.89  1.0
  O  O14  1  0.45  0.25  0.64  1.0
  O  O15  1  0.44  0.16  0.3  1.0
  O  O16  1  0.25  0.04  0.94  1.0
  O  O17  1  0.87  0.47  0.3  1.0
  O  O18  1  0.62  0.62  0.05  1.0
  O  O19  1  0.31  0.3  0.75  1.0

data_Ba3P4O13
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.92
_cell_length_b   7.32
_cell_length_c   7.64
_cell_angle_alpha   76.25
_cell_angle_beta   78.41
_cell_angle_gamma   63.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3P4O13
_chemical_formula_sum   'Ba3 P4 O13'
_cell_volume   333.81
_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  Ba0  1  0.13  0.62  0.43  1.0
  Ba  Ba1  1  0.65  0.82  0.93  1.0
  Ba  Ba2  1  0.96  0.7  0.83  1.0
  P  P3  1  0.06  0.16  0.0  1.0
  P  P4  1  0.12  0.83  0.97  1.0
  P  P5  1  0.52  0.19  0.59  1.0
  P  P6  1  0.63  0.21  0.82  1.0
  O  O7  1  0.03  0.96  0.97  1.0
  O  O8  1  0.16  0.37  0.89  1.0
  O  O9  1  0.25  0.04  0.94  1.0
  O  O10  1  0.31  0.3  0.75  1.0
  O  O11  1  0.44  0.16  0.3  1.0
  O  O12  1  0.45  0.25  0.64  1.0
  O  O13  1  0.48  0.15  0.49  1.0
  O  O14  1  0.5  0.28  0.81  1.0
  O  O15  1  0.57  0.75  0.97  1.0
  O  O16  1  0.62  0.62  0.05  1.0
  O  O17  1  0.87  0.47  0.3  1.0
  O  O18  1  0.92  0.59  0.55  1.0
  O  O19  1  0.97  0.78  0.96  1.0

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