data_[K8Pa4Te4S20]
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
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2263]
_cell_length_b [20.8488]
_cell_length_c [12.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2PaTeS5]
_chemical_formula_sum '[K8 Pa4 Te4 S20]'
_cell_volume [1088.3011]
_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  0.1253  0.3118  1
  K  K1  4  0.0000  0.1268  0.7066  1
  Pa  Pa2  4  0.0000  0.2251  0.0074  1
  Te  Te3  4  0.0000  0.4766  0.4771  1
  S  S4  4  0.0000  0.0866  0.0064  1
  S  S5  4  0.0000  0.2859  0.3740  1
  S  S6  4  0.0000  0.2887  0.6404  1
  S  S7  4  0.0000  0.3444  0.0096  1
  S  S8  4  0.0000  0.4941  0.2907  1
]