data_[Hf6Mn27Nb3]
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
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8055]
_cell_length_b [4.8055]
_cell_length_c [23.8957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf2Mn9Nb]
_chemical_formula_sum '[Hf6 Mn27 Nb3]'
_cell_volume [477.8816]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1411  1.0
  Mn  Mn1  18  0.0112  0.5056  0.9178  1.0
  Mn  Mn2  6  0.0000  0.0000  0.3377  1.0
  Mn  Mn3  3  -0.0000  -0.0000  0.5000  1.0
  Nb  Nb4  3  0.0000  0.0000  0.0000  1.0
]