data_[K6Ba4Ta2Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8281]
_cell_length_b [13.5407]
_cell_length_c [8.0311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Ba2TaSe6]
_chemical_formula_sum '[K6 Ba4 Ta2 Se12]'
_cell_volume [802.6009]
_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  4  0.0000  0.1668  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Ba  Ba2  4  0.0000  0.3332  0.0000  1.0
  Ta  Ta3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2077  0.1382  0.2075  1.0
  Se  Se5  4  0.2050  0.0000  0.7975  1.0
]