data_ScTi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.69
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   101.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2As
_chemical_formula_sum   'Sc1 Ti2 As1'
_cell_volume   72.64
_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  0.76  0.34  0.33  1.0
  Ti  Ti3  1  0.33  0.34  0.67  1.0
  As  As0  1  0.05  0.0  0.5  1.0

data_ScTi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.69
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   101.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2As
_chemical_formula_sum   'Sc1 Ti2 As1'
_cell_volume   72.64
_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  0.33  0.34  0.67  1.0
  Ti  Ti2  1  0.76  0.34  0.33  1.0
  As  As3  1  0.05  0.0  0.5  1.0

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