data_[Li2Mg6Pd1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7725]
_cell_length_b [4.7725]
_cell_length_c [8.9073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2Mg6Pd]
_chemical_formula_sum '[Li2 Mg6 Pd1]'
_cell_volume [175.6975]
_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
[
  Li  Li0  2  0.3333  0.6667  0.2846  1
  Mg  Mg1  2  0.0000  0.0000  0.1928  1
  Mg  Mg2  2  0.3333  0.6667  0.9489  1
  Mg  Mg3  2  0.3333  0.6667  0.5929  1
  Pd  Pd4  1  0.0000  0.0000  0.5000  1
]