data_Sc2ZnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   122.49
_cell_angle_beta   119.98
_cell_angle_gamma   87.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ZnPd
_chemical_formula_sum   'Sc2 Zn1 Pd1'
_cell_volume   73.26
_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  0.27  0.0  0.72  1.0
  Sc  Sc2  1  0.0  0.36  0.68  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.0  0.0  0.4  1.0

data_Sc2ZnPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   60.02
_cell_angle_beta   61.24
_cell_angle_gamma   61.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ZnPd
_chemical_formula_sum   'Sc2 Zn1 Pd1'
_cell_volume   73.26
_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  0.45  0.27  0.28  1.0
  Sc  Sc1  1  0.68  0.0  0.68  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.4  0.0  0.6  1.0

Sc Sc Zn Pd
Sc Sc Zn Pd 0 3 o o o 0 2 o o + 1 3 o o o 2 3 o o o 