data_[Co4Pd4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  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 [15.4847]
_cell_length_b [3.7230]
_cell_length_c [6.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoPdSe3]
_chemical_formula_sum '[Co4 Pd4 Se12]'
_cell_volume [386.0924]
_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
[
  Co  Co0  4  0.1675  0.0000  0.8607  1.0
  Pd  Pd1  4  0.0683  0.5000  0.3579  1.0
  Se  Se2  4  0.0184  0.0000  0.8181  1.0
  Se  Se3  4  0.1643  0.0000  0.5186  1.0
  Se  Se4  4  0.1805  0.5000  0.0732  1.0
]