data_[Ge4Pd4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.1388]
_cell_length_b [6.1959]
_cell_length_c [6.1114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [GePdSe]
_chemical_formula_sum '[Ge4 Pd4 Se4]'
_cell_volume [232.4497]
_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
[
  Ge  Ge0  4  0.1163  0.6263  0.3819  1.0
  Pd  Pd1  4  0.0085  0.7427  0.0011  1.0
  Se  Se2  4  0.1187  0.1378  0.1151  1.0
]