data_[Fe2Te2I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9549]
_cell_length_b [6.6681]
_cell_length_c [11.3177]
_cell_angle_alpha [78.7235]
_cell_angle_beta [84.0974]
_cell_angle_gamma [89.9679]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeTeI2]
_chemical_formula_sum '[Fe2 Te2 I4]'
_cell_volume [291.0930]
_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
[
  Fe  Fe0  2  0.2511  0.7548  0.9982  1
  Te  Te1  2  0.2796  0.4456  0.8990  1
  I  I2  2  0.2105  0.0344  0.1352  1
  I  I3  2  0.3656  0.5161  0.6388  1
]