data_[Mg2Sc6Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.6455]
_cell_length_b [8.4927]
_cell_length_c [6.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MgSc3Au2]
_chemical_formula_sum '[Mg2 Sc6 Au4]'
_cell_volume [252.4553]
_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  0.5000  0.4450  0.5270  1
  Sc  Sc1  2  0.0000  0.0547  0.4801  1
  Sc  Sc2  2  0.0000  0.3257  0.8312  1
  Sc  Sc3  2  0.5000  0.1823  0.1633  1
  Au  Au4  2  0.0000  0.3499  0.2598  1
  Au  Au5  2  0.5000  0.1410  0.7385  1
]