data_Sc3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   15.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Sn
_chemical_formula_sum   'Sc18 Sn6'
_cell_volume   551.68
_cell_formula_units_Z   6
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  0.51  0.91  1.0
  Sc  Sc1  1  0.42  0.77  0.91  1.0
  Sc  Sc2  1  0.58  0.77  0.91  1.0
  Sc  Sc3  1  0.19  0.02  0.74  1.0
  Sc  Sc4  1  0.77  0.75  0.74  1.0
  Sc  Sc5  1  0.61  0.75  0.74  1.0
  Sc  Sc6  1  0.19  0.69  0.52  1.0
  Sc  Sc7  1  0.59  0.92  0.52  1.0
  Sc  Sc8  1  0.79  0.92  0.52  1.0
  Sc  Sc9  1  0.19  0.69  0.3  1.0
  Sc  Sc10  1  0.59  0.92  0.3  1.0
  Sc  Sc11  1  0.79  0.92  0.3  1.0
  Sc  Sc12  1  0.0  0.84  0.13  1.0
  Sc  Sc13  1  0.6  0.61  0.13  1.0
  Sc  Sc14  1  0.4  0.61  0.13  1.0
  Sc  Sc15  1  0.0  0.84  0.35  1.0
  Sc  Sc16  1  0.6  0.61  0.35  1.0
  Sc  Sc17  1  0.4  0.61  0.35  1.0
  Sn  Sn18  1  0.0  0.0  0.91  1.0
  Sn  Sn19  1  0.0  0.0  0.74  1.0
  Sn  Sn20  1  0.19  0.84  0.33  1.0
  Sn  Sn21  1  0.19  0.84  0.14  1.0
  Sn  Sn22  1  0.0  0.68  0.51  1.0
  Sn  Sn23  1  0.0  0.68  0.32  1.0

data_Sc3Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   15.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Sn
_chemical_formula_sum   'Sc18 Sn6'
_cell_volume   551.68
_cell_formula_units_Z   6
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  0.51  0.91  1.0
  Sc  Sc1  1  0.0  0.84  0.13  1.0
  Sc  Sc2  1  0.0  0.84  0.35  1.0
  Sc  Sc3  1  0.19  0.02  0.74  1.0
  Sc  Sc4  1  0.19  0.69  0.3  1.0
  Sc  Sc5  1  0.19  0.69  0.52  1.0
  Sc  Sc6  1  0.4  0.61  0.13  1.0
  Sc  Sc7  1  0.4  0.61  0.35  1.0
  Sc  Sc8  1  0.42  0.77  0.91  1.0
  Sc  Sc9  1  0.58  0.77  0.91  1.0
  Sc  Sc10  1  0.59  0.92  0.3  1.0
  Sc  Sc11  1  0.59  0.92  0.52  1.0
  Sc  Sc12  1  0.6  0.61  0.13  1.0
  Sc  Sc13  1  0.6  0.61  0.35  1.0
  Sc  Sc14  1  0.61  0.75  0.74  1.0
  Sc  Sc15  1  0.77  0.75  0.74  1.0
  Sc  Sc16  1  0.79  0.92  0.3  1.0
  Sc  Sc17  1  0.79  0.92  0.52  1.0
  Sn  Sn18  1  0.0  0.0  0.74  1.0
  Sn  Sn19  1  0.0  0.0  0.91  1.0
  Sn  Sn20  1  0.0  0.68  0.32  1.0
  Sn  Sn21  1  0.0  0.68  0.51  1.0
  Sn  Sn22  1  0.19  0.84  0.14  1.0
  Sn  Sn23  1  0.19  0.84  0.33  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sn Sn Sn Sn Sn Sn
Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sn Sn Sn Sn Sn Sn 0 1 o o o 1 2 o o o 2 18 + + o 3 19 o o o 3 18 o o o 4 5 o o o 6 22 o o o 7 8 o o o 9 23 o o o 9 20 o o o 10 11 o o o 12 21 o o o 13 14 o o o 15 23 o o o 15 20 o o o 16 17 o o o 18 19 o o o 20 23 o o o 