data_[K2Ba2Ta2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0601]
_cell_length_b [4.0601]
_cell_length_c [13.6543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [KBaTaO4]
_chemical_formula_sum '[K2 Ba2 Ta2 O8]'
_cell_volume [225.0860]
_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
[
  K  K0  2  0.0000  0.0000  0.3486  1.0
  Ba  Ba1  2  0.0000  0.0000  0.6534  1.0
  Ta  Ta2  2  0.0000  0.0000  0.9945  1.0
  O  O3  4  0.0000  0.5000  0.0023  1.0
  O  O4  2  0.0000  0.0000  0.1454  1.0
  O  O5  2  0.0000  0.0000  0.8535  1.0
]