data_ScTiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.6
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiZn2
_chemical_formula_sum   'Sc1 Ti1 Zn2'
_cell_volume   68.42
_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  0.79  1.0
  Ti  Ti1  1  0.0  0.3  0.69  1.0
  Zn  Zn2  1  0.59  0.0  0.42  1.0
  Zn  Zn3  1  0.59  0.3  0.1  1.0

data_ScTiZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.6
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiZn2
_chemical_formula_sum   'Sc1 Ti1 Zn2'
_cell_volume   68.42
_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  0.79  1.0
  Ti  Ti1  1  0.0  0.3  0.69  1.0
  Zn  Zn2  1  0.59  0.0  0.42  1.0
  Zn  Zn3  1  0.59  0.3  0.1  1.0

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