data_ScInCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   122.52
_cell_angle_beta   122.52
_cell_angle_gamma   85.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInCu2
_chemical_formula_sum   'Sc1 In1 Cu2'
_cell_volume   67.5
_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
  In  In2  1  0.0  0.23  0.7  1.0
  Cu  Cu0  1  0.23  0.0  0.7  1.0
  Cu  Cu1  1  0.0  0.0  0.4  1.0

data_ScInCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.63
_cell_angle_alpha   118.74
_cell_angle_beta   118.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInCu2
_chemical_formula_sum   'Sc1 In1 Cu2'
_cell_volume   67.5
_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
  In  In1  1  0.53  0.23  0.53  1.0
  Cu  Cu2  1  0.3  0.0  0.53  1.0
  Cu  Cu3  1  0.6  0.0  0.6  1.0

Sc In Cu Cu