data_ScIn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   4.79
_cell_angle_alpha   112.21
_cell_angle_beta   112.21
_cell_angle_gamma   40.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Sn
_chemical_formula_sum   'Sc1 In2 Sn1'
_cell_volume   96.68
_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  Sc2  1  0.0  0.0  0.0  1.0
  In  In0  1  0.65  0.0  0.04  1.0
  In  In1  1  0.36  0.0  0.35  1.0
  Sn  Sn3  1  0.51  0.0  0.19  1.0

data_ScIn2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.79
_cell_length_c   5.83
_cell_angle_alpha   112.21
_cell_angle_beta   110.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Sn
_chemical_formula_sum   'Sc1 In2 Sn1'
_cell_volume   96.68
_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
  In  In1  1  0.0  0.04  0.65  1.0
  In  In2  1  0.0  0.35  0.36  1.0
  Sn  Sn3  1  0.0  0.19  0.51  1.0

Sc In In Sn