data_[Pd4Se4Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.6093]
_cell_length_b [8.0708]
_cell_length_c [20.2724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Pd4Se4Br]
_chemical_formula_sum '[Pd4 Se4 Br1]'
_cell_volume [754.1425]
_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
[
  Pd  Pd0  2  0.0000  0.2428  0.5259  1
  Pd  Pd1  1  0.5000  0.0000  0.5677  1
  Pd  Pd2  1  0.5000  0.5000  0.5087  1
  Se  Se3  2  0.5000  0.2063  0.4782  1
  Se  Se4  1  0.0000  0.0000  0.6115  1
  Se  Se5  1  0.0000  0.5000  0.4525  1
  Br  Br6  1  0.5000  0.5000  0.3514  1
]