data_[Mn8Pd16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5899]
_cell_length_b [10.5899]
_cell_length_c [10.5899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mn(PdSe2)2]
_chemical_formula_sum '[Mn8 Pd16 Se32]'
_cell_volume [1187.6281]
_cell_formula_units_Z [8]
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
[
  Mn  Mn0  8  0.0000  0.0000  0.5000  1
  Pd  Pd1  16  0.1250  0.1250  0.1250  1
  Se  Se2  32  0.1178  0.1178  0.8822  1
]