data_ScTi2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.19
_cell_angle_alpha   99.74
_cell_angle_beta   99.74
_cell_angle_gamma   33.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2In
_chemical_formula_sum   'Sc1 Ti2 In1'
_cell_volume   79.49
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.51  0.0  0.27  1.0
  Ti  Ti3  1  0.78  0.0  0.84  1.0
  In  In0  1  0.64  0.0  0.56  1.0

data_ScTi2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.19
_cell_length_c   5.32
_cell_angle_alpha   99.74
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2In
_chemical_formula_sum   'Sc1 Ti2 In1'
_cell_volume   79.49
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.27  0.51  1.0
  Ti  Ti2  1  0.0  0.84  0.78  1.0
  In  In3  1  0.0  0.56  0.64  1.0

Sc Ti Ti In
Sc Ti Ti In 0 2 - o - 1 3 o o o 2 3 o o o 