data_[Te16Pd4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6299]
_cell_length_b [7.9436]
_cell_length_c [6.0366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te4PdI]
_chemical_formula_sum '[Te16 Pd4 I4]'
_cell_volume [794.9165]
_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  0.1105  0.2585  0.4248  1
  Te  Te1  4  0.0000  0.2890  0.0000  1
  Te  Te2  4  0.2253  0.5000  0.6569  1
  Pd  Pd3  4  0.0583  0.5000  0.7016  1
  I  I4  4  0.1812  0.0000  0.8999  1
]