data_ScIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   146.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn
_chemical_formula_sum   'Sc2 In2'
_cell_volume   93.74
_cell_formula_units_Z   2
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  0.75  0.11  0.46  1.0
  Sc  Sc3  1  0.75  0.89  0.15  1.0
  In  In0  1  0.75  0.13  0.46  1.0
  In  In1  1  0.75  0.87  0.15  1.0

data_ScIn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.5
_cell_length_b   4.61
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   106.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScIn
_chemical_formula_sum   'Sc2 In2'
_cell_volume   93.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.11  0.35  0.11  1.0
  In  In1  2  0.13  0.35  0.13  1.0

Sc Sc In In
Sc Sc In In 0 2 o o o 1 3 o o o 