data_ScCuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   128.95
_cell_angle_beta   128.95
_cell_angle_gamma   75.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuNi2
_chemical_formula_sum   'Sc1 Cu1 Ni2'
_cell_volume   52.79
_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  0.0  0.0  0.55  1.0
  Ni  Ni1  1  0.0  0.93  0.77  1.0
  Ni  Ni2  1  0.93  0.0  0.77  1.0

data_ScCuNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   127.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCuNi2
_chemical_formula_sum   'Sc2 Cu2 Ni4'
_cell_volume   105.57
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.55  1.0
  Ni  Ni2  4  0.04  0.04  0.85  1.0

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