data_LaNiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.47
_cell_angle_alpha   111.39
_cell_angle_beta   111.39
_cell_angle_gamma   44.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiPd2
_chemical_formula_sum   'La1 Ni1 Pd2'
_cell_volume   72.8
_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  0.0  0.06  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.1  0.0  0.2  1.0
  Pd  Pd3  1  0.42  0.0  0.91  1.0

data_LaNiPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.47
_cell_length_c   5.02
_cell_angle_alpha   111.39
_cell_angle_beta   112.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiPd2
_chemical_formula_sum   'La1 Ni1 Pd2'
_cell_volume   72.8
_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  0.0  0.06  0.76  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.2  0.1  1.0
  Pd  Pd3  1  0.0  0.91  0.42  1.0

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