data_Sc2MnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnPd
_chemical_formula_sum   'Sc2 Mn1 Pd1'
_cell_volume   70.41
_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  0.95  1.0
  Sc  Sc3  1  0.46  0.46  0.51  1.0
  Mn  Mn0  1  0.0  0.0  0.3  1.0
  Pd  Pd1  1  0.46  0.46  0.99  1.0

data_Sc2MnPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2MnPd
_chemical_formula_sum   'Sc4 Mn2 Pd2'
_cell_volume   140.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.95  1.0
  Sc  Sc1  2  0.46  0.0  0.51  1.0
  Mn  Mn2  2  0.0  0.0  0.3  1.0
  Pd  Pd3  2  0.46  0.0  0.99  1.0

Sc Sc Mn Pd
Sc Sc Mn Pd 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 o o + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 2 3 - o - 2 3 o - - 2 3 o o - 2 2 + o o 2 2 o + o 