data_[Te2Au2I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9340]
_cell_length_b [7.9991]
_cell_length_c [9.6787]
_cell_angle_alpha [72.0293]
_cell_angle_beta [84.8122]
_cell_angle_gamma [75.0505]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeAuI2]
_chemical_formula_sum '[Te2 Au2 I4]'
_cell_volume [351.0402]
_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  2  0.0500  0.4515  0.1705  1.0
  Au  Au1  2  0.2673  0.2352  0.0003  1.0
  I  I2  2  0.1900  0.7108  0.5632  1.0
  I  I3  2  0.4024  0.0494  0.7966  1.0
]