data_ScNbCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   151.34
_cell_angle_beta   151.34
_cell_angle_gamma   40.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbCu
_chemical_formula_sum   'Sc1 Nb1 Cu1'
_cell_volume   52.64
_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  Sc2  1  0.0  0.0  0.56  1.0
  Nb  Nb1  1  0.0  0.0  0.97  1.0
  Cu  Cu0  1  0.0  0.0  0.4  1.0

data_ScNbCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   110.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScNbCu
_chemical_formula_sum   'Sc2 Nb2 Cu2'
_cell_volume   105.29
_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  0.06  0.5  0.56  1.0
  Nb  Nb1  2  0.47  0.5  0.97  1.0
  Cu  Cu2  2  0.4  0.0  0.4  1.0

Sc Nb Cu
Sc Nb Cu 0 2 o o o 0 1 o o o 1 1 + o + 1 1 o + + 1 2 o o + 