data_Sc2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   5.26
_cell_length_c   8.23
_cell_angle_alpha   61.74
_cell_angle_beta   38.9
_cell_angle_gamma   79.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Si3
_chemical_formula_sum   'Sc4 Si6'
_cell_volume   166.59
_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  Sc0  1  0.91  0.58  0.31  1.0
  Sc  Sc1  1  0.15  0.17  0.31  1.0
  Sc  Sc2  1  0.17  0.61  0.65  1.0
  Sc  Sc3  1  0.41  0.01  0.65  1.0
  Si  Si4  1  0.18  0.51  0.99  1.0
  Si  Si5  1  0.87  0.24  0.99  1.0
  Si  Si6  1  0.44  0.67  0.33  1.0
  Si  Si7  1  0.14  0.95  0.33  1.0
  Si  Si8  1  0.53  0.87  0.1  1.0
  Si  Si9  1  0.26  0.44  0.44  1.0

data_Sc2Si3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   7.38
_cell_angle_alpha   100.64
_cell_angle_beta   100.64
_cell_angle_gamma   118.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Si3
_chemical_formula_sum   'Sc4 Si6'
_cell_volume   166.59
_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  Sc0  1  0.2  0.09  0.78  1.0
  Sc  Sc1  1  0.37  0.85  0.54  1.0
  Sc  Sc2  1  0.57  0.83  0.18  1.0
  Sc  Sc3  1  0.92  0.59  0.94  1.0
  Si  Si4  1  0.32  0.82  0.83  1.0
  Si  Si5  1  0.5  0.47  0.38  1.0
  Si  Si6  1  0.56  0.56  0.23  1.0
  Si  Si7  1  0.58  0.86  0.53  1.0
  Si  Si8  1  0.86  0.74  0.3  1.0
  Si  Si9  1  0.9  0.13  0.14  1.0

Sc Sc Sc Sc Si Si Si Si Si Si
Sc Sc Sc Sc Si Si Si Si Si Si 0 4 + o - 1 7 o - o 1 4 o o - 2 5 - o o 2 6 o o o 3 4 o - o 3 9 o o o 6 9 o o o 6 8 o o o 