data_[K4Zr4Fe4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7336]
_cell_length_b [14.5493]
_cell_length_c [9.7982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KZrFeS3]
_chemical_formula_sum '[K4 Zr4 Fe4 S12]'
_cell_volume [532.2493]
_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  0.0000  0.2551  0.2500  1.0
  Zr  Zr1  4  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  4  0.0000  0.4704  0.7500  1.0
  S  S3  8  0.0000  0.3806  0.5595  1.0
  S  S4  4  0.0000  0.0672  0.7500  1.0
]