data_[Hf4Mn2Fe6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9367]
_cell_length_b [4.9367]
_cell_length_c [8.0848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Hf2MnFe3]
_chemical_formula_sum '[Hf4 Mn2 Fe6]'
_cell_volume [170.6342]
_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  4  0.3333  0.6667  0.5626  1.0
  Mn  Mn1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  6  0.1680  0.3360  0.2500  1.0
]