data_[Te16Pd4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4341]
_cell_length_b [6.2889]
_cell_length_c [6.7589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Te4PdSe]
_chemical_formula_sum '[Te16 Pd4 Se4]'
_cell_volume [706.0801]
_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
[
  Te  Te0  8  0.0881  0.2756  0.4636  1
  Te  Te1  8  0.1889  0.1181  0.0972  1
  Pd  Pd2  4  0.2500  0.2500  0.5000  1
  Se  Se3  4  0.0000  0.3418  0.7500  1
]