data_[Ta6Sn6I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.9748]
_cell_length_b [5.7133]
_cell_length_c [6.7241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaSnI]
_chemical_formula_sum '[Ta6 Sn6 I6]'
_cell_volume [532.8906]
_cell_formula_units_Z [6]
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
[
  Ta  Ta0  4  0.2165  0.2573  0.5357  1
  Ta  Ta1  2  0.0978  0.5000  0.7943  1
  Sn  Sn2  2  0.0709  0.0000  0.7259  1
  Sn  Sn3  2  0.3905  0.5000  0.4314  1
  Sn  Sn4  2  0.3954  0.0000  0.6654  1
  I  I5  2  0.0758  0.5000  0.2319  1
  I  I6  2  0.2405  0.0000  0.1857  1
  I  I7  2  0.2961  0.5000  0.8941  1
]