data_ScTi2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Zn
_chemical_formula_sum   'Sc1 Ti2 Zn1'
_cell_volume   72.76
_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  0.45  0.13  0.47  1.0
  Ti  Ti2  1  0.45  0.87  0.47  1.0
  Zn  Zn3  1  0.9  0.0  0.0  1.0

data_ScTi2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   111.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Zn
_chemical_formula_sum   'Sc1 Ti2 Zn1'
_cell_volume   72.76
_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  0.47  0.45  0.13  1.0
  Ti  Ti2  1  0.47  0.45  0.87  1.0
  Zn  Zn3  1  -0.0  0.9  0.0  1.0

Sc Ti Ti Zn