data_[K2Ta1H6Se6]
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
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [8.1178]
_cell_length_b [8.1178]
_cell_length_c [20.4592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [K2Ta(HSe)6]
_chemical_formula_sum '[K2 Ta1 H6 Se6]'
_cell_volume [1167.6202]
_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  2  0.3333  0.6667  0.0296  1
  Ta  Ta1  1  0.0000  0.0000  0.0000  1
  H  H2  6  0.1178  0.8473  0.8666  1
  Se  Se3  6  0.0443  0.7521  0.9307  1
]