data_Sc2TiZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   147.13
_cell_angle_beta   132.36
_cell_angle_gamma   59.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiZn
_chemical_formula_sum   'Sc2 Ti1 Zn1'
_cell_volume   79.46
_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  0.86  1.0
  Sc  Sc1  1  0.65  0.0  0.6  1.0
  Ti  Ti2  1  0.0  0.0  0.43  1.0
  Zn  Zn3  1  0.0  0.36  0.45  1.0

data_Sc2TiZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.72
_cell_length_c   5.85
_cell_angle_alpha   113.82
_cell_angle_beta   106.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiZn
_chemical_formula_sum   'Sc2 Ti1 Zn1'
_cell_volume   79.46
_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  0.6  0.95  1.0
  Sc  Sc1  1  0.0  0.86  0.86  1.0
  Ti  Ti2  1  0.0  0.43  0.43  1.0
  Zn  Zn3  1  0.64  0.09  0.09  1.0

Sc Sc Ti Zn