data_[Mg4Sc2Cu4]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.7780]
_cell_length_b [7.7780]
_cell_length_c [2.8657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg2ScCu2]
_chemical_formula_sum '[Mg4 Sc2 Cu4]'
_cell_volume [173.3694]
_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  4  0.1298  0.3702  0.0000  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Cu  Cu2  4  0.1689  0.6689  0.5000  1
]