data_[Sr12Sb4Te2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.9392]
_cell_length_b [4.8400]
_cell_length_c [9.6240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr6Sb2TeI3]
_chemical_formula_sum '[Sr12 Sb4 Te2 I6]'
_cell_volume [951.7052]
_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
[
  Sr  Sr0  4  0.0092  0.0000  0.2390  1.0
  Sr  Sr1  4  0.1623  0.5000  0.1038  1.0
  Sr  Sr2  4  0.1747  0.5000  0.5608  1.0
  Sb  Sb3  4  0.1661  0.0000  0.3290  1.0
  Te  Te4  2  0.0000  0.5000  0.0000  1.0
  I  I5  4  0.1632  0.0000  0.8319  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]