data_[K4Cr12S20]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3356]
_cell_length_b [3.5343]
_cell_length_c [12.1881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KCr3S5]
_chemical_formula_sum '[K4 Cr12 S20]'
_cell_volume [697.2339]
_cell_formula_units_Z [4]
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  4  0.2407  0.5000  0.8238  1.0
  Cr  Cr1  4  0.0171  0.0000  0.7730  1.0
  Cr  Cr2  4  0.1651  0.0000  0.3884  1.0
  Cr  Cr3  2  0.0000  0.5000  0.0000  1.0
  Cr  Cr4  2  0.0000  0.5000  0.5000  1.0
  S  S5  4  0.0753  0.5000  0.3913  1.0
  S  S6  4  0.0755  0.0000  0.1512  1.0
  S  S7  4  0.0800  0.0000  0.6524  1.0
  S  S8  4  0.0926  0.5000  0.9209  1.0
  S  S9  4  0.2438  0.5000  0.3826  1.0
]