data_ScIn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   8.96
_cell_length_c   8.96
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn4
_chemical_formula_sum   'Sc4 In16'
_cell_volume   553.05
_cell_formula_units_Z   4
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  Sc16  1  0.57  0.57  0.57  1.0
  Sc  Sc17  1  0.4  0.6  0.6  1.0
  Sc  Sc18  1  0.6  0.4  0.6  1.0
  Sc  Sc19  1  0.6  0.6  0.4  1.0
  In  In0  1  0.28  0.28  0.28  1.0
  In  In1  1  0.11  0.89  0.89  1.0
  In  In2  1  0.89  0.11  0.89  1.0
  In  In3  1  0.89  0.89  0.11  1.0
  In  In4  1  0.0  0.0  0.82  1.0
  In  In5  1  0.0  0.0  0.52  1.0
  In  In6  1  0.0  0.82  0.0  1.0
  In  In7  1  0.0  0.52  0.0  1.0
  In  In8  1  0.82  0.0  0.0  1.0
  In  In9  1  0.52  0.0  0.0  1.0
  In  In10  1  0.17  0.0  0.59  1.0
  In  In11  1  0.0  0.17  0.59  1.0
  In  In12  1  0.0  0.59  0.17  1.0
  In  In13  1  0.17  0.59  0.0  1.0
  In  In14  1  0.59  0.17  0.0  1.0
  In  In15  1  0.59  0.0  0.17  1.0

data_ScIn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.63
_cell_length_b   14.63
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScIn4
_chemical_formula_sum   'Sc12 In48'
_cell_volume   1659.15
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.07  0.93  0.53  1.0
  Sc  Sc1  3  0.0  0.0  0.57  1.0
  In  In2  18  -0.0  0.41  0.59  1.0
  In  In3  9  0.01  0.51  0.51  1.0
  In  In4  9  0.06  0.12  0.94  1.0
  In  In5  9  0.15  0.07  0.96  1.0
  In  In6  3  0.0  0.0  0.28  1.0

Sc Sc Sc Sc In In In In In In In In In In In In In In In In