data_[Li4Pd4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7905]
_cell_length_b [3.7905]
_cell_length_c [16.5014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LiPdBr]
_chemical_formula_sum '[Li4 Pd4 Br4]'
_cell_volume [237.0938]
_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  2  0.0000  0.0000  0.4303  1
  Li  Li1  2  0.0000  0.0000  0.7343  1
  Pd  Pd2  2  0.0000  0.0000  0.1027  1
  Pd  Pd3  2  0.0000  0.0000  0.5844  1
  Br  Br4  2  0.0000  0.0000  0.2617  1
  Br  Br5  2  0.0000  0.0000  0.9478  1
]