data_[Ba4Hf4Mg4]
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
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3579]
_cell_length_b [3.4587]
_cell_length_c [11.1880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaHfMg]
_chemical_formula_sum '[Ba4 Hf4 Mg4]'
_cell_volume [396.6441]
_cell_formula_units_Z [4]
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  2  0.2709  0.5000  0.9081  1
  Ba  Ba1  2  0.4815  0.0000  0.6302  1
  Hf  Hf2  2  0.2078  0.5000  0.4160  1
  Hf  Hf3  2  0.4732  0.5000  0.3465  1
  Mg  Mg4  2  0.0215  0.5000  0.1181  1
  Mg  Mg5  2  0.2535  0.0000  0.2013  1
]