data_[K3Fe8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4538]
_cell_length_b [8.1169]
_cell_length_c [8.1988]
_cell_angle_alpha [95.4955]
_cell_angle_beta [116.9895]
_cell_angle_gamma [103.2707]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3(FeSe)8]
_chemical_formula_sum '[K3 Fe8 Se8]'
_cell_volume [418.6180]
_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  0.2337  0.0001  0.4672  1.0
  K  K1  1  0.5000  0.0000  0.0000  1.0
  Fe  Fe2  2  0.0624  0.4981  0.8748  1.0
  Fe  Fe3  2  0.1875  0.4999  0.6250  1.0
  Fe  Fe4  2  0.3119  0.4986  0.3744  1.0
  Fe  Fe5  2  0.4382  0.5003  0.1252  1.0
  Se  Se6  2  0.0190  0.7126  0.6788  1.0
  Se  Se7  2  0.2342  0.2866  0.8220  1.0
  Se  Se8  2  0.2683  0.7123  0.1776  1.0
  Se  Se9  2  0.4843  0.2873  0.3219  1.0
]