data_[K2Cr2Fe2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2004]
_cell_length_b [3.5835]
_cell_length_c [9.1599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCrFeS3]
_chemical_formula_sum '[K2 Cr2 Fe2 S6]'
_cell_volume [248.7506]
_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  0.2681  0.7500  0.2485  1
  Cr  Cr1  2  0.1707  0.2500  0.6414  1
  Fe  Fe2  2  0.4350  0.7500  0.8982  1
  S  S3  2  0.0269  0.2500  0.3634  1
  S  S4  2  0.2768  0.2500  0.9439  1
  S  S5  2  0.3715  0.7500  0.6368  1
]