data_[K4As8Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9751]
_cell_length_b [4.1271]
_cell_length_c [8.1327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAs2Pd3]
_chemical_formula_sum '[K4 As8 Pd12]'
_cell_volume [494.7475]
_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  0.1594  0.0000  0.0614  1.0
  As  As1  4  0.0210  0.5000  0.1835  1.0
  As  As2  4  0.1801  0.0000  0.6481  1.0
  Pd  Pd3  4  0.0454  0.0000  0.3651  1.0
  Pd  Pd4  4  0.0858  0.5000  0.6602  1.0
  Pd  Pd5  4  0.1824  0.5000  0.4345  1.0
]