data_[Li2Ca8Pd4]
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 [P1]
_cell_length_a [7.1985]
_cell_length_b [7.8726]
_cell_length_c [7.9249]
_cell_angle_alpha [102.5579]
_cell_angle_beta [106.4417]
_cell_angle_gamma [105.9440]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li(Ca2Pd)2]
_chemical_formula_sum '[Li2 Ca8 Pd4]'
_cell_volume [392.3859]
_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  0.0172  0.8988  0.1622  1.0
  Li  Li1  1  0.5102  0.9122  0.1499  1.0
  Ca  Ca2  1  0.1133  0.5322  0.2182  1.0
  Ca  Ca3  1  0.1211  0.6484  0.7669  1.0
  Ca  Ca4  1  0.2129  0.1449  0.9064  1.0
  Ca  Ca5  1  0.4808  0.2168  0.4517  1.0
  Ca  Ca6  1  0.6184  0.9731  0.7919  1.0
  Ca  Ca7  1  0.6210  0.5179  0.8994  1.0
  Ca  Ca8  1  0.7140  0.6612  0.3970  1.0
  Ca  Ca9  1  0.9800  0.1993  0.4636  1.0
  Pd  Pd10  1  0.1725  0.8951  0.5185  1.0
  Pd  Pd11  1  0.3862  0.5629  0.5675  1.0
  Pd  Pd12  1  0.6667  0.2704  0.1503  1.0
  Pd  Pd13  1  0.8858  0.3167  0.8064  1.0
]