data_[Li2Mn2Pd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [2.6861]
_cell_length_b [2.6861]
_cell_length_c [12.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiMnPd]
_chemical_formula_sum '[Li2 Mn2 Pd2]'
_cell_volume [78.9111]
_cell_formula_units_Z [2]
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  0.6667  0.3333  0.6187  1
  Li  Li1  1  0.6667  0.3333  0.9587  1
  Mn  Mn2  1  0.0000  0.0000  0.3040  1
  Mn  Mn3  1  0.3333  0.6667  0.4378  1
  Pd  Pd4  1  0.3333  0.6667  0.1283  1
  Pd  Pd5  1  0.3333  0.6667  0.7878  1
]