data_[Cs4Hf8Mg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.4326]
_cell_length_b [4.4326]
_cell_length_c [23.2798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CsHf2Mg]
_chemical_formula_sum '[Cs4 Hf8 Mg4]'
_cell_volume [457.3945]
_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
[
  Cs  Cs0  4  0.0000  0.0000  0.0000  1
  Hf  Hf1  8  0.2289  0.7500  0.6250  1
  Mg  Mg2  4  0.0000  0.0000  0.5000  1
]