data_[Li1Mn3Pd12]
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 [P4/mmm]
_cell_length_a [3.9255]
_cell_length_b [3.9255]
_cell_length_c [15.5887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li(MnPd4)3]
_chemical_formula_sum '[Li1 Mn3 Pd12]'
_cell_volume [240.2190]
_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  0.0000  0.0000  0.0000  1
  Mn  Mn1  2  0.0000  0.0000  0.2490  1
  Mn  Mn2  1  0.0000  0.0000  0.5000  1
  Pd  Pd3  4  0.0000  0.5000  0.1239  1
  Pd  Pd4  4  0.0000  0.5000  0.3742  1
  Pd  Pd5  2  0.5000  0.5000  0.2484  1
  Pd  Pd6  1  0.5000  0.5000  0.0000  1
  Pd  Pd7  1  0.5000  0.5000  0.5000  1
]