data_[Sb4Pd16Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6344]
_cell_length_b [4.3423]
_cell_length_c [6.4036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sb2Pd8Se]
_chemical_formula_sum '[Sb4 Pd16 Se2]'
_cell_volume [377.7295]
_cell_formula_units_Z [2]
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
[
  Sb  Sb0  4  0.1787  0.0000  0.6751  1.0
  Pd  Pd1  4  0.0238  0.0000  0.7912  1.0
  Pd  Pd2  4  0.0921  0.5000  0.4375  1.0
  Pd  Pd3  4  0.1653  0.5000  0.9399  1.0
  Pd  Pd4  4  0.1906  0.0000  0.2723  1.0
  Se  Se5  2  0.0000  0.5000  0.0000  1.0
]