data_[Te8Au4I2]
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 [P1]
_cell_length_a [7.9520]
_cell_length_b [8.0077]
_cell_length_c [9.2104]
_cell_angle_alpha [77.2275]
_cell_angle_beta [77.0485]
_cell_angle_gamma [83.1771]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te4Au2I]
_chemical_formula_sum '[Te8 Au4 I2]'
_cell_volume [555.9457]
_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  1  0.3700  0.6382  0.1562  1
  Te  Te1  1  0.3927  0.2164  0.2892  1
  Te  Te2  1  0.4042  0.5807  0.8383  1
  Te  Te3  1  0.4191  0.0709  0.8571  1
  Te  Te4  1  0.8421  0.6736  0.3070  1
  Te  Te5  1  0.8491  0.5779  0.6289  1
  Te  Te6  1  0.8544  0.0730  0.6562  1
  Te  Te7  1  0.8750  0.1885  0.3304  1
  Au  Au8  1  0.1083  0.4270  0.2780  1
  Au  Au9  1  0.6255  0.8294  0.7316  1
  Au  Au10  1  0.6259  0.4427  0.2778  1
  Au  Au11  1  0.6310  0.3256  0.7519  1
  I  I12  1  0.2759  0.8288  0.4328  1
  I  I13  1  0.9769  0.8772  0.9644  1
]