data_[Hf2Co2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Co  1.8800  1.3500  0.7683
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8080]
_cell_length_b [3.8080]
_cell_length_c [11.8341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HfCoI]
_chemical_formula_sum '[Hf2 Co2 I2]'
_cell_volume [148.6120]
_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
[
  Hf  Hf0  2  0.0000  0.0000  0.1387  1.0
  Co  Co1  2  0.3333  0.6667  0.0005  1.0
  I  I2  2  0.3333  0.6667  0.6827  1.0
]