data_[Ba12Te2Au4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [C2/m]
_cell_length_a [8.4410]
_cell_length_b [14.6078]
_cell_length_c [9.1298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6TeAu2I3]
_chemical_formula_sum '[Ba12 Te2 Au4 I6]'
_cell_volume [1071.6341]
_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
[
  Ba  Ba0  8  0.2449  0.1744  0.2137  1.0
  Ba  Ba1  4  0.2229  0.5000  0.2128  1.0
  Te  Te2  2  0.0000  0.0000  0.0000  1.0
  Au  Au3  4  0.0000  0.3328  0.0000  1.0
  I  I4  4  0.0000  0.1602  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]