data_[Dy1Mg2Fe1H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Dy  1.2200  1.7500  1.1310
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3624]
_cell_length_b [4.3624]
_cell_length_c [6.0740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [DyMg2FeH8]
_chemical_formula_sum '[Dy1 Mg2 Fe1 H8]'
_cell_volume [100.1023]
_cell_formula_units_Z [1]
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
[
  Dy  Dy0  1  0.0000  0.0000  0.5000  1.0
  Mg  Mg1  2  0.3333  0.6667  0.1324  1.0
  Fe  Fe2  1  0.0000  0.0000  0.0000  1.0
  H  H3  6  0.1633  0.3266  0.8347  1.0
  H  H4  2  0.3333  0.6667  0.4560  1.0
]