data_[Mg2As4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0757]
_cell_length_b [4.4498]
_cell_length_c [5.2717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(AsPd3)2]
_chemical_formula_sum '[Mg2 As4 Pd12]'
_cell_volume [284.5210]
_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  0.5000  1.0
  As  As1  4  0.1576  0.5000  0.8079  1.0
  Pd  Pd2  4  0.0478  0.5000  0.2878  1.0
  Pd  Pd3  4  0.1204  0.0000  0.0544  1.0
  Pd  Pd4  4  0.2273  0.0000  0.6545  1.0
]