data_[K8Pa4As4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pa  1.5000  1.8000  1.0400
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3920]
_cell_length_b [18.8955]
_cell_length_c [14.4601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2PaAsSe5]
_chemical_formula_sum '[K8 Pa4 As4 Se20]'
_cell_volume [1200.0286]
_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  0.1043  0.6576  1
  K  K1  4  0.0000  0.1274  0.3207  1
  Pa  Pa2  4  0.0000  0.2063  0.0372  1
  As  As3  4  0.0000  0.4486  0.4268  1
  Se  Se4  4  0.0000  0.0604  0.0455  1
  Se  Se5  4  0.0000  0.2861  0.6595  1
  Se  Se6  4  0.0000  0.3165  0.4063  1
  Se  Se7  4  0.0000  0.3419  0.9941  1
  Se  Se8  4  0.0000  0.4945  0.2764  1
]