data_[V18Fe3Ni36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.6328]
_cell_length_b [8.6328]
_cell_length_c [10.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [V6FeNi12]
_chemical_formula_sum '[V18 Fe3 Ni36]'
_cell_volume [676.9417]
_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
[
  V  V0  18  0.0293  0.4329  0.7130  1
  Fe  Fe1  3  0.0000  0.0000  0.0000  1
  Ni  Ni2  18  0.0372  0.1834  0.8124  1
  Ni  Ni3  18  0.0596  0.8560  0.4110  1
]