data_ScInCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   37.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInCu2
_chemical_formula_sum   'Sc1 In1 Cu2'
_cell_volume   70.22
_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  0.22  1.0
  In  In2  1  0.1  0.0  0.24  1.0
  Cu  Cu0  1  0.1  0.0  0.97  1.0
  Cu  Cu1  1  0.0  0.0  0.32  1.0

data_ScInCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.2
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   108.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInCu2
_chemical_formula_sum   'Sc1 In1 Cu2'
_cell_volume   70.22
_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  0.78  0.0  0.78  1.0
  In  In1  1  0.76  0.1  0.76  1.0
  Cu  Cu2  1  0.03  0.1  0.03  1.0
  Cu  Cu3  1  0.68  0.0  0.68  1.0

Sc In Cu Cu