data_[Mg2Sc1Cu4Ni1]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3382]
_cell_length_b [4.3382]
_cell_length_c [6.0987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg2ScCu4Ni]
_chemical_formula_sum '[Mg2 Sc1 Cu4 Ni1]'
_cell_volume [114.7755]
_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  1  0.0000  0.0000  0.0000  1
  Mg  Mg1  1  0.5000  0.5000  0.5000  1
  Sc  Sc2  1  0.5000  0.5000  0.0000  1
  Cu  Cu3  4  0.0000  0.5000  0.2713  1
  Ni  Ni4  1  0.0000  0.0000  0.5000  1
]