data_[K4Ta2Se4]
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 [P2_1/m]
_cell_length_a [7.2318]
_cell_length_b [5.9604]
_cell_length_c [20.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2TaSe2]
_chemical_formula_sum '[K4 Ta2 Se4]'
_cell_volume [898.5504]
_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  0.0963  0.2500  0.4417  1
  K  K1  2  0.2660  0.2500  0.6405  1
  Ta  Ta2  2  0.4146  0.7500  0.5057  1
  Se  Se3  2  0.2034  0.7500  0.4153  1
  Se  Se4  2  0.3369  0.7500  0.6182  1
]