data_[Li1Ca2Si4Pd3]
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
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2330]
_cell_length_b [4.2330]
_cell_length_c [9.9593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [LiCa2Si4Pd3]
_chemical_formula_sum '[Li1 Ca2 Si4 Pd3]'
_cell_volume [178.4555]
_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  0.5000  0.5000  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.7487  1.0
  Si  Si2  2  0.0000  0.5000  0.3713  1.0
  Si  Si3  1  0.0000  0.0000  0.0000  1.0
  Si  Si4  1  0.5000  0.5000  0.0000  1.0
  Pd  Pd5  2  0.0000  0.5000  0.1248  1.0
  Pd  Pd6  1  0.0000  0.0000  0.5000  1.0
]