data_[Hf18Mn18V18]
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
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1296]
_cell_length_b [5.1296]
_cell_length_c [36.1575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HfMnV]
_chemical_formula_sum '[Hf18 Mn18 V18]'
_cell_volume [823.9283]
_cell_formula_units_Z [18]
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  0.0399  1.0
  Hf  Hf1  6  0.0000  0.0000  0.1803  1.0
  Hf  Hf2  6  0.0000  0.0000  0.2675  1.0
  Mn  Mn3  9  0.0000  0.5000  0.0000  1.0
  Mn  Mn4  6  0.0000  0.0000  0.3862  1.0
  Mn  Mn5  3  -0.0000  -0.0000  0.5000  1.0
  V  V6  18  0.0001  0.5000  0.2228  1.0
]