data_[K2Pa1Sb1S6]
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
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.3227]
_cell_length_b [7.3227]
_cell_length_c [5.2173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2PaSbS6]
_chemical_formula_sum '[K2 Pa1 Sb1 S6]'
_cell_volume [279.7615]
_cell_formula_units_Z [1]
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
  Pa  Pa1  1  0.5000  0.5000  0.5000  1
  Sb  Sb2  1  0.0000  0.0000  0.5000  1
  S  S3  4  0.2505  0.2505  0.5000  1
  S  S4  1  0.0000  0.0000  0.0000  1
  S  S5  1  0.5000  0.5000  0.0000  1
]