data_LiMg2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   5.28
_cell_angle_alpha   99.54
_cell_angle_beta   99.54
_cell_angle_gamma   36.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Pd
_chemical_formula_sum   'Li1 Mg2 Pd1'
_cell_volume   71.22
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.66  0.0  0.38  1.0
  Mg  Mg2  1  0.48  0.0  0.82  1.0
  Pd  Pd3  1  0.07  0.0  0.6  1.0

data_LiMg2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.78
_cell_length_c   5.28
_cell_angle_alpha   99.54
_cell_angle_beta   90.0
_cell_angle_gamma   108.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Pd
_chemical_formula_sum   'Li1 Mg2 Pd1'
_cell_volume   71.22
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.34  0.62  1.0
  Mg  Mg2  1  0.0  0.52  0.18  1.0
  Pd  Pd3  1  0.0  0.93  0.4  1.0

Li Mg Mg Pd
Li Mg Mg Pd 0 2 - o - 0 2 o o - 0 1 - o o 0 3 o o - 1 2 o o o 1 3 + o o 2 3 o o o 