data_LaFePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   48.26
_cell_angle_beta   48.26
_cell_angle_gamma   48.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFePd2
_chemical_formula_sum   'La1 Fe1 Pd2'
_cell_volume   80.6
_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  La1  1  0.0  0.0  0.7  1.0
  Fe  Fe0  1  0.0  0.0  0.13  1.0
  Pd  Pd2  1  0.0  0.0  0.66  1.0
  Pd  Pd3  1  0.0  0.0  0.28  1.0

data_LaFePd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.65
_cell_length_b   4.42
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   118.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaFePd2
_chemical_formula_sum   'La2 Fe2 Pd4'
_cell_volume   161.2
_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
  La  La0  2  -0.0  0.0  0.7  1.0
  Fe  Fe1  2  -0.0  0.0  0.13  1.0
  Pd  Pd2  2  -0.0  0.0  0.28  1.0
  Pd  Pd3  2  -0.0  0.0  0.66  1.0

La Fe Pd Pd
La Fe Pd Pd 0 2 o o o 1 3 o o o 