data_[K4Ta2Nb4Se12]
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
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2407]
_cell_length_b [11.0529]
_cell_length_c [8.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ta(NbSe3)2]
_chemical_formula_sum '[K4 Ta2 Nb4 Se12]'
_cell_volume [567.7349]
_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  0.1763  0.0000  1.0
  Ta  Ta1  2  0.0000  0.0000  0.5000  1.0
  Nb  Nb2  4  0.0000  0.3683  0.5000  1.0
  Se  Se3  8  0.2179  0.1705  0.6840  1.0
  Se  Se4  4  0.2402  0.5000  0.7176  1.0
]