data_[Th12Pd2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  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 [7.3179]
_cell_length_b [12.6683]
_cell_length_c [7.3094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6PdSe5]
_chemical_formula_sum '[Th12 Pd2 Se10]'
_cell_volume [638.3039]
_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
[
  Th  Th0  8  0.2471  0.1636  0.2455  1
  Th  Th1  4  0.2469  0.0000  0.7493  1
  Pd  Pd2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.1691  0.5000  1
  Se  Se4  4  0.0000  0.3336  0.0000  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
]