data_[K2Nb8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [17.8229]
_cell_length_b [3.5180]
_cell_length_c [12.5473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K(NbSe2)4]
_chemical_formula_sum '[K2 Nb8 Se16]'
_cell_volume [599.4831]
_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  0.0000  0.0000  0.5000  1
  Nb  Nb1  4  0.1583  0.0000  0.9766  1
  Nb  Nb2  4  0.1769  0.5000  0.3594  1
  Se  Se3  4  0.0369  0.0000  0.2403  1
  Se  Se4  4  0.1308  0.5000  0.0996  1
  Se  Se5  4  0.1551  0.5000  0.8154  1
  Se  Se6  4  0.1922  0.5000  0.5801  1
]