data_[Sc2Cu5Ni5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pmmm]
_cell_length_a [3.9953]
_cell_length_b [4.8468]
_cell_length_c [8.3355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Sc2(CuNi)5]
_chemical_formula_sum '[Sc2 Cu5 Ni5]'
_cell_volume [161.4120]
_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
[
  Sc  Sc0  1  0.0000  0.0000  0.5000  1
  Sc  Sc1  1  0.0000  0.5000  0.0000  1
  Cu  Cu2  2  0.0000  0.0000  0.1700  1
  Cu  Cu3  2  0.0000  0.5000  0.3324  1
  Cu  Cu4  1  0.5000  0.0000  0.0000  1
  Ni  Ni5  4  0.5000  0.2500  0.2521  1
  Ni  Ni6  1  0.5000  0.5000  0.5000  1
]