data_[K1Ba2Ta1]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.5603]
_cell_length_b [6.2746]
_cell_length_c [7.1796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [KBa2Ta]
_chemical_formula_sum '[K1 Ba2 Ta1]'
_cell_volume [160.3891]
_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
[
  K  K0  1  0.5000  0.0000  0.5128  1
  Ba  Ba1  1  0.0000  0.0000  0.0623  1
  Ba  Ba2  1  0.0000  0.5000  0.7416  1
  Ta  Ta3  1  0.5000  0.5000  0.1834  1
]