data_[In12As4Pd24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.5545]
_cell_length_b [13.8942]
_cell_length_c [4.5067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [In3AsPd6]
_chemical_formula_sum '[In12 As4 Pd24]'
_cell_volume [723.5151]
_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
[
  In  In0  8  0.2295  0.1017  0.8684  1.0
  In  In1  4  0.0000  0.3816  0.3768  1.0
  As  As2  4  0.0000  0.1261  0.5276  1.0
  Pd  Pd3  8  0.1326  0.4348  0.8741  1.0
  Pd  Pd4  8  0.1735  0.2153  0.3527  1.0
  Pd  Pd5  4  0.0000  0.0589  0.0385  1.0
  Pd  Pd6  4  0.0000  0.2591  0.8814  1.0
]