data_[K2Pa6S14]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8628]
_cell_length_b [9.6886]
_cell_length_c [7.0460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KPa3S7]
_chemical_formula_sum '[K2 Pa6 S14]'
_cell_volume [565.9847]
_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  0.5000  1
  Pa  Pa1  4  0.0000  0.2272  0.0000  1
  Pa  Pa2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.1733  0.2004  0.7483  1
  S  S4  4  0.1423  0.0000  0.2288  1
  S  S5  2  0.0000  0.5000  0.0000  1
]