data_[Mg2Tl2Fe4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0364]
_cell_length_b [8.3300]
_cell_length_c [10.1365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgTl(FeI4)2]
_chemical_formula_sum '[Mg2 Tl2 Fe4 I16]'
_cell_volume [1014.5661]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  2  0.0000  0.0000  0.5000  1.0
  Fe  Fe2  4  0.1282  0.5000  0.7804  1.0
  I  I3  8  0.0058  0.2490  0.2124  1.0
  I  I4  4  0.2116  0.5000  0.5560  1.0
  I  I5  4  0.2432  0.0000  0.0071  1.0
]