data_[La1Pd1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7498]
_cell_length_b [6.7581]
_cell_length_c [7.3450]
_cell_angle_alpha [62.7721]
_cell_angle_beta [66.2307]
_cell_angle_gamma [63.6592]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaPdBr6]
_chemical_formula_sum '[La1 Pd1 Br6]'
_cell_volume [258.4406]
_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
[
  La  La0  1  0.5000  0.5000  0.5000  1
  Pd  Pd1  1  0.0000  0.0000  0.0000  1
  Br  Br2  2  0.0595  0.3918  0.7678  1
  Br  Br3  2  0.2199  0.9501  0.2338  1
  Br  Br4  2  0.3965  0.7716  0.7584  1
]