[CIF]
data_ScCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56639633
_cell_length_b   5.56639633
_cell_length_c   4.30376660
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu3
_chemical_formula_sum   'Sc2 Cu6'
_cell_volume   115.48553554
_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
  Cu  Cu0  1  2.78319816  3.32419924  1.07594165  1
  Cu  Cu1  1  0.00000000  1.49644139  3.22782495  1
  Cu  Cu2  1  1.29595626  0.74822069  1.07594165  1
  Cu  Cu3  1  1.48724191  4.07241993  3.22782495  1
  Cu  Cu4  1  -1.48724191  4.07241993  3.22782495  1
  Cu  Cu5  1  4.27044007  0.74822069  1.07594165  1
  Sc  Sc6  1  0.00000000  3.21376042  1.07594165  1
  Sc  Sc7  1  2.78319816  1.60688021  3.22782495  1
[/CIF]
