data_[Fe4Te4I4]
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 [P2_1/c]
_cell_length_a [8.0952]
_cell_length_b [6.8963]
_cell_length_c [7.7480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeTeI]
_chemical_formula_sum '[Fe4 Te4 I4]'
_cell_volume [389.0245]
_cell_formula_units_Z [4]
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  4  0.4376  0.6470  0.0530  1
  Te  Te1  4  0.3523  0.1969  0.6130  1
  I  I2  4  0.1414  0.6747  0.3753  1
]