data_[As8Pd12Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.8317]
_cell_length_b [7.4318]
_cell_length_c [5.0553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [As2Pd3Se]
_chemical_formula_sum '[As8 Pd12 Se4]'
_cell_volume [482.0850]
_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
[
  As  As0  8  0.1800  0.2901  0.5536  1
  Pd  Pd1  8  0.1495  0.3857  0.0540  1
  Pd  Pd2  4  0.0000  0.2124  0.4126  1
  Se  Se3  4  0.0000  0.1518  0.9142  1
]