data_[Ba3P4O13]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8061]
_cell_length_b [7.3338]
_cell_length_c [8.1896]
_cell_angle_alpha [83.0128]
_cell_angle_beta [75.9109]
_cell_angle_gamma [70.5082]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3P4O13]
_chemical_formula_sum '[Ba3 P4 O13]'
_cell_volume [318.5354]
_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  0.0074  0.0002  0.9962  1.0
  Ba  Ba1  1  0.3601  0.4111  0.7704  1.0
  Ba  Ba2  1  0.6495  0.5811  0.2237  1.0
  P  P3  1  0.0038  0.7861  0.4707  1.0
  P  P4  1  0.3314  0.1877  0.1925  1.0
  P  P5  1  0.6714  0.8044  0.8097  1.0
  P  P6  1  0.9994  0.2039  0.5325  1.0
  O  O7  1  0.0320  0.9789  0.5256  1.0
  O  O8  1  0.0356  0.2323  0.7033  1.0
  O  O9  1  0.1113  0.3009  0.1074  1.0
  O  O10  1  0.2336  0.2345  0.3958  1.0
  O  O11  1  0.2416  0.6286  0.4921  1.0
  O  O12  1  0.3966  0.9698  0.1837  1.0
  O  O13  1  0.4616  0.7133  0.8732  1.0
  O  O14  1  0.5494  0.2699  0.1325  1.0
  O  O15  1  0.5888  0.0235  0.8170  1.0
  O  O16  1  0.7560  0.3276  0.4877  1.0
  O  O17  1  0.7679  0.7549  0.6072  1.0
  O  O18  1  0.8966  0.7014  0.8923  1.0
  O  O19  1  0.9366  0.8057  0.3014  1.0
]