data_[K8Ta4In4Se20]
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
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8814]
_cell_length_b [19.1675]
_cell_length_c [14.8088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2TaInSe5]
_chemical_formula_sum '[K8 Ta4 In4 Se20]'
_cell_volume [1101.7185]
_cell_formula_units_Z [4]
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  0.1007  0.6702  1.0
  K  K1  4  0.0000  0.1364  0.3041  1.0
  Ta  Ta2  4  0.0000  0.2284  0.0258  1.0
  In  In3  4  0.0000  0.4385  0.4368  1.0
  Se  Se4  4  0.0000  0.0740  0.0538  1.0
  Se  Se5  4  0.0000  0.2777  0.6444  1.0
  Se  Se6  4  0.0000  0.2979  0.4037  1.0
  Se  Se7  4  0.0000  0.3507  0.9973  1.0
  Se  Se8  4  0.0000  0.4998  0.7879  1.0
]