data_[Mg3Pd12W1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pd  2.2000  1.4000  0.8462
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9532]
_cell_length_b [3.9532]
_cell_length_c [15.8971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg3Pd12W]
_chemical_formula_sum '[Mg3 Pd12 W1]'
_cell_volume [248.4352]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.2518  1
  Mg  Mg1  1  0.0000  0.0000  0.5000  1
  Pd  Pd2  4  0.0000  0.5000  0.1187  1
  Pd  Pd3  4  0.0000  0.5000  0.3745  1
  Pd  Pd4  2  0.5000  0.5000  0.2467  1
  Pd  Pd5  1  0.5000  0.5000  0.0000  1
  Pd  Pd6  1  0.5000  0.5000  0.5000  1
  W  W7  1  0.0000  0.0000  0.0000  1
]