data_[Te6Au2I2]
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 [Pmma]
_cell_length_a [7.2040]
_cell_length_b [7.3288]
_cell_length_c [6.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Te3AuI]
_chemical_formula_sum '[Te6 Au2 I2]'
_cell_volume [343.4287]
_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  0.2500  0.2593  0.1629  1.0
  Te  Te1  2  0.2500  0.5000  0.5138  1.0
  Au  Au2  2  0.0000  0.5000  0.0000  1.0
  I  I3  2  0.2500  0.0000  0.7498  1.0
]