data_ScTi2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   4.5
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   101.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2W
_chemical_formula_sum   'Sc1 Ti2 W1'
_cell_volume   72.12
_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
  Ti  Ti1  1  0.7  0.25  0.57  1.0
  Ti  Ti2  1  0.08  0.25  0.02  1.0
  W  W3  1  0.89  0.0  0.79  1.0

data_ScTi2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.5
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   101.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2W
_chemical_formula_sum   'Sc1 Ti2 W1'
_cell_volume   72.12
_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
  Ti  Ti1  1  0.08  0.25  0.02  1.0
  Ti  Ti2  1  0.7  0.25  0.57  1.0
  W  W3  1  0.89  0.0  0.79  1.0

Sc Ti Ti W
Sc Ti Ti W 0 3 - o - 0 2 o o o 1 3 o o o 