data_[K2Li6Pa4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8145]
_cell_length_b [4.1630]
_cell_length_c [9.5328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KLi3(PaSe3)2]
_chemical_formula_sum '[K2 Li6 Pa4 Se12]'
_cell_volume [657.7324]
_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  0.5000  0.0000  1
  Li  Li1  4  0.1532  0.0000  0.7285  1
  Li  Li2  2  0.0000  0.5000  0.5000  1
  Pa  Pa3  4  0.1652  0.0000  0.3377  1
  Se  Se4  4  0.0014  0.0000  0.2801  1
  Se  Se5  4  0.1619  0.5000  0.5545  1
  Se  Se6  4  0.1941  0.5000  0.1519  1
]