data_ScCoCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   141.96
_cell_angle_beta   141.96
_cell_angle_gamma   54.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoCu
_chemical_formula_sum   'Sc1 Co1 Cu1'
_cell_volume   43.51
_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  0.94  1.0
  Co  Co0  1  0.0  0.0  0.06  1.0
  Cu  Cu1  1  0.0  0.0  0.64  1.0

data_ScCoCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   117.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCoCu
_chemical_formula_sum   'Sc2 Co2 Cu2'
_cell_volume   87.03
_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  0.44  0.5  0.94  1.0
  Co  Co1  2  0.06  0.0  0.06  1.0
  Cu  Cu2  2  0.14  0.5  0.64  1.0

Sc Co Cu
Sc Co Cu 0 1 o o + 0 2 o o o 