data_[Te4Au4I4]
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 [P2_1/c]
_cell_length_a [7.8488]
_cell_length_b [7.8832]
_cell_length_c [7.4467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeAuI]
_chemical_formula_sum '[Te4 Au4 I4]'
_cell_volume [441.4289]
_cell_formula_units_Z [4]
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  0.3479  0.6422  0.5097  1.0
  Au  Au1  4  0.4566  0.1336  0.2317  1.0
  I  I2  4  0.1843  0.0608  0.3783  1.0
]