data_[Ba6P12O44]
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 [Cm]
_cell_length_a [16.3444]
_cell_length_b [8.3873]
_cell_length_c [7.8483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba3(P3O11)2]
_chemical_formula_sum '[Ba6 P12 O44]'
_cell_volume [1065.6034]
_cell_formula_units_Z [2]
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  2  0.0478  0.0000  0.4226  1
  Ba  Ba1  2  0.1986  0.0000  0.9321  1
  Ba  Ba2  2  0.3004  0.5000  0.0584  1
  P  P3  4  0.1326  0.3312  0.6967  1
  P  P4  4  0.3649  0.1693  0.3028  1
  P  P5  2  0.1866  0.5000  0.4010  1
  P  P6  2  0.3096  0.0000  0.5922  1
  O  O7  4  0.0721  0.1969  0.6968  1
  O  O8  4  0.0936  0.1929  0.1344  1
  O  O9  4  0.1506  0.3505  0.4980  1
  O  O10  4  0.2122  0.3162  0.8166  1
  O  O11  4  0.2848  0.1838  0.1830  1
  O  O12  4  0.3486  0.1505  0.5006  1
  O  O13  4  0.4244  0.2734  0.9088  1
  O  O14  4  0.4262  0.3008  0.2912  1
  O  O15  2  0.0883  0.5000  0.7267  1
  O  O16  2  0.1471  0.5000  0.2133  1
  O  O17  2  0.2169  0.0000  0.5538  1
  O  O18  2  0.2790  0.5000  0.4211  1
  O  O19  2  0.3438  0.0000  0.7814  1
  O  O20  2  0.4088  0.0000  0.2713  1
]