data_[Ba24Ga48O96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [18.8748]
_cell_length_b [18.8748]
_cell_length_c [8.7986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ba(GaO2)2]
_chemical_formula_sum '[Ba24 Ga48 O96]'
_cell_volume [2714.6110]
_cell_formula_units_Z [24]
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  6  0.0003  0.5148  0.1777  1
  Ba  Ba1  6  0.1420  0.3337  0.6670  1
  Ba  Ba2  6  0.1621  0.8304  0.1688  1
  Ba  Ba3  2  0.0000  0.0000  0.1985  1
  Ba  Ba4  2  0.3333  0.6667  0.1469  1
  Ba  Ba5  2  0.3333  0.6667  0.6463  1
  Ga  Ga6  6  0.0000  0.6622  0.8677  1
  Ga  Ga7  6  0.0002  0.6717  0.4573  1
  Ga  Ga8  6  0.0108  0.8455  0.4762  1
  Ga  Ga9  6  0.0117  0.8383  0.8706  1
  Ga  Ga10  6  0.1652  0.5035  0.9702  1
  Ga  Ga11  6  0.1655  0.5107  0.3668  1
  Ga  Ga12  6  0.1717  0.6781  0.4734  1
  Ga  Ga13  6  0.1724  0.6721  0.8674  1
  O  O14  6  0.0099  0.3437  0.1616  1
  O  O15  6  0.0406  0.7655  0.9578  1
  O  O16  6  0.0458  0.2630  0.9096  1
  O  O17  6  0.0525  0.8658  0.6736  1
  O  O18  6  0.0529  0.9398  0.9650  1
  O  O19  6  0.0606  0.6117  0.9205  1
  O  O20  6  0.0704  0.4291  0.8645  1
  O  O21  6  0.1015  0.2095  0.3668  1
  O  O22  6  0.1053  0.7132  0.3803  1
  O  O23  6  0.1096  0.4013  0.4304  1
  O  O24  6  0.1199  0.5641  0.4751  1
  O  O25  6  0.1489  0.5319  0.1659  1
  O  O26  6  0.1940  0.7179  0.6724  1
  O  O27  6  0.2183  0.6047  0.8730  1
  O  O28  6  0.2258  0.7643  0.9908  1
  O  O29  6  0.2752  0.7219  0.3846  1
]