data_[Mg2Zn2Fe2H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [4.4384]
_cell_length_b [4.4384]
_cell_length_c [8.2460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [MgZnFeH6]
_chemical_formula_sum '[Mg2 Zn2 Fe2 H12]'
_cell_volume [140.6788]
_cell_formula_units_Z [2]
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
[
  Mg  Mg0  2  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  2  0.3333  0.6667  0.7500  1.0
  Fe  Fe2  2  0.3333  0.6667  0.2500  1.0
  H  H3  12  0.0511  0.3959  0.1281  1.0
]