data_[Hf36Mn3Bi18]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.4398]
_cell_length_b [12.4398]
_cell_length_c [10.8272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf12MnBi6]
_chemical_formula_sum '[Hf36 Mn3 Bi18]'
_cell_volume [1451.0198]
_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  18  0.0253  0.1540  0.3779  1
  Hf  Hf1  18  0.0723  0.1821  0.8738  1
  Mn  Mn2  3  0.0000  0.0000  0.0000  1
  Bi  Bi3  18  0.0303  0.2979  0.6318  1
]