data_[Ba8Hf16Mn8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3331]
_cell_length_b [10.3331]
_cell_length_c [10.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaHf2Mn]
_chemical_formula_sum '[Ba8 Hf16 Mn8]'
_cell_volume [1103.3030]
_cell_formula_units_Z [8]
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
[
  Ba  Ba0  8  0.0000  0.0000  0.0000  1
  Hf  Hf1  16  0.1250  0.1250  0.6250  1
  Mn  Mn2  8  0.0000  0.0000  0.5000  1
]