data_ScCu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   132.45
_cell_angle_beta   132.45
_cell_angle_gamma   69.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Ni
_chemical_formula_sum   'Sc1 Cu2 Ni1'
_cell_volume   54.85
_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  Sc3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.89  0.0  0.92  1.0
  Cu  Cu1  1  0.0  0.0  0.85  1.0
  Ni  Ni2  1  0.0  0.89  0.92  1.0

data_ScCu2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   4.68
_cell_angle_alpha   113.78
_cell_angle_beta   113.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Ni
_chemical_formula_sum   'Sc1 Cu2 Ni1'
_cell_volume   54.85
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.85  0.85  0.85  1.0
  Cu  Cu2  1  0.92  0.04  0.04  1.0
  Ni  Ni3  1  0.04  0.92  0.04  1.0

Sc Cu Cu Ni
Sc Cu Cu Ni 0 1 - o - 0 3 o - - 0 2 o o - 1 2 + o o 2 3 o - o 