data_[K3Fe1S3]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3182]
_cell_length_b [20.1840]
_cell_length_c [7.1434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K3FeS3]
_chemical_formula_sum '[K3 Fe1 S3]'
_cell_volume [764.1670]
_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  0.1563  0.3716  0.4441  1
  K  K1  1  0.5328  0.5000  0.9125  1
  Fe  Fe2  1  0.7243  0.5000  0.4000  1
  S  S3  2  0.6349  0.4050  0.2605  1
  S  S4  1  0.0023  0.5000  0.6484  1
]