data_ScTi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   5.47
_cell_angle_alpha   91.01
_cell_angle_beta   91.01
_cell_angle_gamma   33.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Mo
_chemical_formula_sum   'Sc1 Ti2 Mo1'
_cell_volume   71.32
_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  0.97  0.0  0.39  1.0
  Ti  Ti2  1  0.21  0.0  0.37  1.0
  Ti  Ti3  1  0.31  0.0  0.09  1.0
  Mo  Mo0  1  0.62  0.0  0.83  1.0

data_ScTi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.88
_cell_length_c   5.47
_cell_angle_alpha   91.01
_cell_angle_beta   90.0
_cell_angle_gamma   106.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Mo
_chemical_formula_sum   'Sc1 Ti2 Mo1'
_cell_volume   71.32
_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  0.03  0.61  1.0
  Ti  Ti1  1  0.0  0.69  0.91  1.0
  Ti  Ti2  1  0.0  0.79  0.63  1.0
  Mo  Mo3  1  0.0  0.38  0.17  1.0

Sc Ti Ti Mo