data_SrSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   9.06
_cell_angle_alpha   108.74
_cell_angle_beta   108.74
_cell_angle_gamma   33.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2
_chemical_formula_sum   'Sr2 Sc4'
_cell_volume   192.61
_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
  Sr  Sr4  1  0.2  0.0  0.08  1.0
  Sr  Sr5  1  0.98  0.0  0.45  1.0
  Sc  Sc0  1  0.09  0.0  0.91  1.0
  Sc  Sc1  1  0.49  0.0  0.49  1.0
  Sc  Sc2  1  0.69  0.0  0.05  1.0
  Sc  Sc3  1  0.09  0.0  0.63  1.0

data_SrSc2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.69
_cell_length_b   6.38
_cell_length_c   9.06
_cell_angle_alpha   108.74
_cell_angle_beta   90.0
_cell_angle_gamma   106.81
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SrSc2
_chemical_formula_sum   'Sr2 Sc4'
_cell_volume   192.61
_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
  Sr  Sr0  2  0.0  0.39  0.69  1.0
  Sc  Sc1  2  0.0  0.1  0.28  1.0
  Sc  Sc2  2  0.0  0.5  0.86  1.0

Sr Sr Sc Sc Sc Sc
Sr Sr Sc Sc Sc Sc 0 2 o o - 0 3 o o o 0 4 o o o 0 4 - o o 1 5 + o o 1 3 + o o 1 3 o o o 1 4 o o o 2 4 o o + 2 4 - o + 3 5 o o o 3 5 + o o 3 3 + - o 4 4 + - o 