data_SrSc2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   5.2
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   101.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2In
_chemical_formula_sum   'Sr1 Sc2 In1'
_cell_volume   117.29
_cell_formula_units_Z   1
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  Sr3  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.15  0.6  0.52  1.0
  Sc  Sc2  1  0.02  0.6  0.88  1.0
  In  In0  1  0.09  0.0  0.2  1.0

data_SrSc2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.2
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   101.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2In
_chemical_formula_sum   'Sr1 Sc2 In1'
_cell_volume   117.29
_cell_formula_units_Z   1
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  Sr0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.02  0.6  0.88  1.0
  Sc  Sc2  1  0.15  0.6  0.52  1.0
  In  In3  1  0.09  0.0  0.2  1.0

Sr Sc Sc In
Sr Sc Sc In 0 3 o o o 0 2 o - - 1 3 o + o 1 2 o o o 