data_[K1Pa2Ni2Se6]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3959]
_cell_length_b [7.4250]
_cell_length_c [7.5795]
_cell_angle_alpha [89.5664]
_cell_angle_beta [60.9958]
_cell_angle_gamma [61.0825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KPa2(NiSe3)2]
_chemical_formula_sum '[K1 Pa2 Ni2 Se6]'
_cell_volume [304.3174]
_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  1  0.0000  0.5000  0.5000  1
  Pa  Pa1  2  0.3329  0.5068  0.8328  1
  Ni  Ni2  2  0.1068  0.0628  0.8498  1
  Se  Se3  2  0.1656  0.2460  0.0430  1
  Se  Se4  2  0.2208  0.7526  0.1938  1
  Se  Se5  2  0.4593  0.7527  0.5672  1
]