data_[Li14Ca6Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9074]
_cell_length_b [4.2483]
_cell_length_c [10.1636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li7Ca3Pd4]
_chemical_formula_sum '[Li14 Ca6 Pd8]'
_cell_volume [548.8926]
_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  4  0.0139  0.5000  0.7892  1
  Li  Li1  4  0.1654  0.0000  0.9225  1
  Li  Li2  4  0.1793  0.5000  0.5107  1
  Li  Li3  2  0.0000  0.0000  0.0000  1
  Ca  Ca4  4  0.1977  0.5000  0.2175  1
  Ca  Ca5  2  0.0000  0.0000  0.5000  1
  Pd  Pd6  4  0.1085  0.0000  0.3203  1
  Pd  Pd7  4  0.1623  0.5000  0.7556  1
]