data_ScTi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   4.62
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   102.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Bi
_chemical_formula_sum   'Sc1 Ti2 Bi1'
_cell_volume   86.07
_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  0.79  0.0  0.4  1.0
  Ti  Ti2  1  0.06  0.31  0.13  1.0
  Ti  Ti3  1  0.1  0.0  0.25  1.0
  Bi  Bi0  1  0.19  0.31  0.85  1.0

data_ScTi2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.62
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   102.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Bi
_chemical_formula_sum   'Sc1 Ti2 Bi1'
_cell_volume   86.07
_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  0.79  0.0  0.4  1.0
  Ti  Ti1  1  0.06  0.31  0.13  1.0
  Ti  Ti2  1  0.1  0.0  0.25  1.0
  Bi  Bi3  1  0.19  0.31  0.85  1.0

Sc Ti Ti Bi