data_Sc2GePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   37.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GePd
_chemical_formula_sum   'Sc2 Ge1 Pd1'
_cell_volume   76.89
_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  Sc2  1  0.0  0.0  0.22  1.0
  Sc  Sc3  1  0.13  0.0  0.24  1.0
  Ge  Ge0  1  0.0  0.0  0.72  1.0
  Pd  Pd1  1  0.13  0.0  0.41  1.0

data_Sc2GePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.26
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   108.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GePd
_chemical_formula_sum   'Sc2 Ge1 Pd1'
_cell_volume   76.89
_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  0.76  0.13  0.76  1.0
  Sc  Sc1  1  0.78  0.0  0.78  1.0
  Ge  Ge2  1  0.28  0.0  0.28  1.0
  Pd  Pd3  1  0.59  0.13  0.59  1.0

Sc Sc Ge Pd