data_SrSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc3
_chemical_formula_sum   'Sr2 Sc6'
_cell_volume   244.74
_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
  Sr  Sr6  1  0.93  0.38  0.03  1.0
  Sr  Sr7  1  0.93  0.62  0.34  1.0
  Sc  Sc0  1  0.93  0.97  0.03  1.0
  Sc  Sc1  1  0.93  0.03  0.34  1.0
  Sc  Sc2  1  0.3  0.05  0.03  1.0
  Sc  Sc3  1  0.55  0.95  0.34  1.0
  Sc  Sc4  1  0.3  0.95  0.34  1.0
  Sc  Sc5  1  0.55  0.05  0.03  1.0

data_SrSc3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.37
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   111.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SrSc3
_chemical_formula_sum   'Sr2 Sc6'
_cell_volume   244.74
_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
  Sr  Sr0  2  0.16  0.5  0.62  1.0
  Sc  Sc1  2  0.16  0.87  0.95  1.0
  Sc  Sc2  2  0.16  0.13  0.95  1.0
  Sc  Sc3  2  0.16  0.5  0.03  1.0

Sr Sr Sc Sc Sc Sc Sc Sc