data_ScTi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   146.04
_cell_angle_beta   133.21
_cell_angle_gamma   59.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Pd
_chemical_formula_sum   'Sc1 Ti2 Pd1'
_cell_volume   71.01
_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  0.0  0.22  0.3  1.0
  Ti  Ti3  1  0.64  0.0  0.58  1.0
  Pd  Pd0  1  0.0  0.0  0.88  1.0

data_ScTi2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.45
_cell_length_c   5.6
_cell_angle_alpha   113.4
_cell_angle_beta   106.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Pd
_chemical_formula_sum   'Sc1 Ti2 Pd1'
_cell_volume   71.01
_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  0.06  0.42  0.06  1.0
  Ti  Ti2  1  0.7  0.93  0.93  1.0
  Pd  Pd3  1  0.12  0.12  0.12  1.0

Sc Ti Ti Pd