data_[Te6Au1I2]
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 [4.9068]
_cell_length_b [8.7147]
_cell_length_c [8.8171]
_cell_angle_alpha [62.4012]
_cell_angle_beta [88.6888]
_cell_angle_gamma [88.6145]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te6AuI2]
_chemical_formula_sum '[Te6 Au1 I2]'
_cell_volume [334.0045]
_cell_formula_units_Z [1]
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  0.1211  0.5155  0.7796  1
  Te  Te1  2  0.1501  0.2086  0.4798  1
  Te  Te2  2  0.1756  0.7324  0.2735  1
  Au  Au3  1  0.0000  0.0000  0.0000  1
  I  I4  2  0.4832  0.8341  0.8087  1
]