data_[Gd1Mg5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [5.7527]
_cell_length_b [5.7527]
_cell_length_c [5.1692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [GdMg5]
_chemical_formula_sum '[Gd1 Mg5]'
_cell_volume [148.1480]
_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
[
  Gd  Gd0  1  0.0000  0.0000  0.0000  1
  Mg  Mg1  3  0.0000  0.6300  0.5000  1
  Mg  Mg2  2  0.3333  0.6667  0.0000  1
]