data_[K4Ta2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [14.2049]
_cell_length_b [8.3759]
_cell_length_c [4.6775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2TaSe6]
_chemical_formula_sum '[K4 Ta2 Se12]'
_cell_volume [555.4346]
_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  0.1751  0.5000  0.6394  1
  Ta  Ta1  2  0.0000  0.0000  0.0000  1
  Se  Se2  8  0.1305  0.2101  0.1339  1
  Se  Se3  4  0.0000  0.1925  0.5000  1
]