data_[Ba2P2O7]
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 [4.7424]
_cell_length_b [5.6188]
_cell_length_c [6.4816]
_cell_angle_alpha [105.3542]
_cell_angle_beta [99.2002]
_cell_angle_gamma [90.0947]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2P2O7]
_chemical_formula_sum '[Ba2 P2 O7]'
_cell_volume [164.2315]
_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  0.3267  0.7069  0.3517  1
  Ba  Ba1  1  0.6145  0.2902  0.7832  1
  P  P2  1  0.0283  0.8065  0.8465  1
  P  P3  1  0.9138  0.1937  0.2916  1
  O  O4  1  0.1758  0.5907  0.9159  1
  O  O5  1  0.1999  0.9551  0.7420  1
  O  O6  1  0.2043  0.2801  0.4318  1
  O  O7  1  0.7301  0.7273  0.7167  1
  O  O8  1  0.7376  0.0379  0.3865  1
  O  O9  1  0.7626  0.4070  0.2201  1
  O  O10  1  0.9850  0.0052  0.0710  1
]