data_[Te16Pt8I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5907]
_cell_length_b [4.1145]
_cell_length_c [12.2206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te8Pt4I]
_chemical_formula_sum '[Te16 Pt8 I2]'
_cell_volume [720.7548]
_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
[
  Te  Te0  4  0.0402  0.5000  0.7779  1
  Te  Te1  4  0.1026  0.0000  0.5649  1
  Te  Te2  4  0.1797  0.0000  0.3470  1
  Te  Te3  4  0.2199  0.0000  0.0941  1
  Pt  Pt4  4  0.1352  0.5000  0.4521  1
  Pt  Pt5  4  0.1568  0.0000  0.8247  1
  I  I6  2  0.0000  0.5000  0.0000  1
]