data_ScTi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Mo
_chemical_formula_sum   'Sc1 Ti2 Mo1'
_cell_volume   71.93
_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  0.37  0.37  0.57  1.0
  Ti  Ti3  1  0.37  0.37  0.03  1.0
  Mo  Mo0  1  0.0  0.0  0.8  1.0

data_ScTi2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTi2Mo
_chemical_formula_sum   'Sc2 Ti4 Mo2'
_cell_volume   143.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.37  0.0  0.03  1.0
  Ti  Ti2  2  0.37  0.0  0.57  1.0
  Mo  Mo3  2  0.0  0.0  0.8  1.0

Sc Ti Ti Mo
Sc Ti Ti Mo 0 2 o o o 0 3 o o - 1 3 o o o 1 3 o + o 1 3 + o o 1 1 + o o 1 1 o + o 