data_ScTaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaTi2
_chemical_formula_sum   'Sc1 Ta1 Ti2'
_cell_volume   76.73
_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  0.55  1.0
  Ta  Ta1  1  0.92  0.0  0.14  1.0
  Ti  Ti2  1  0.0  0.0  0.22  1.0
  Ti  Ti3  1  0.92  0.0  0.21  1.0

data_ScTaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaTi2
_chemical_formula_sum   'Sc1 Ta1 Ti2'
_cell_volume   76.73
_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  0.55  1.0
  Ta  Ta1  1  0.92  0.0  0.14  1.0
  Ti  Ti2  1  0.0  0.0  0.22  1.0
  Ti  Ti3  1  0.92  0.0  0.21  1.0

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