data_[Li4Mn4Pd12]
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 [C2/m]
_cell_length_a [8.5334]
_cell_length_b [3.9706]
_cell_length_c [8.9067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMnPd3]
_chemical_formula_sum '[Li4 Mn4 Pd12]'
_cell_volume [301.5371]
_cell_formula_units_Z [4]
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  4  0.1418  0.0000  0.4462  1.0
  Mn  Mn1  4  0.2457  0.0000  0.7613  1.0
  Pd  Pd2  4  0.0562  0.5000  0.6449  1.0
  Pd  Pd3  4  0.0568  0.0000  0.1589  1.0
  Pd  Pd4  4  0.1469  0.5000  0.9470  1.0
]