data_[K4Zr4Pd4S12]
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
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7069]
_cell_length_b [14.7637]
_cell_length_c [9.9080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KZrPdS3]
_chemical_formula_sum '[K4 Zr4 Pd4 S12]'
_cell_volume [542.2411]
_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  0.2476  0.2500  1.0
  Zr  Zr1  4  0.0000  0.0000  0.0000  1.0
  Pd  Pd2  4  0.0000  0.4706  0.7500  1.0
  S  S3  8  0.0000  0.3780  0.5467  1.0
  S  S4  4  0.0000  0.0718  0.7500  1.0
]