data_La2MnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   3.54
_cell_angle_alpha   95.05
_cell_angle_beta   95.05
_cell_angle_gamma   92.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MnPd
_chemical_formula_sum   'La2 Mn1 Pd1'
_cell_volume   92.85
_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
  La  La0  1  0.56  0.15  0.76  1.0
  La  La1  1  0.56  0.85  0.76  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.56  0.0  0.0  1.0

data_La2MnPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   92.3
_cell_angle_beta   95.05
_cell_angle_gamma   95.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MnPd
_chemical_formula_sum   'La2 Mn1 Pd1'
_cell_volume   92.85
_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
  La  La0  1  0.76  0.56  0.15  1.0
  La  La1  1  0.76  0.56  0.85  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.56  0.0  1.0

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