data_[Mn2Pd2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9978]
_cell_length_b [11.3693]
_cell_length_c [7.0176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnPdBr6]
_chemical_formula_sum '[Mn2 Pd2 Br12]'
_cell_volume [492.7844]
_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
[
  Mn  Mn0  2  0.0000  0.0000  0.0000  1
  Pd  Pd1  2  0.0000  0.5000  0.5000  1
  Br  Br2  8  0.2421  0.3486  0.7448  1
  Br  Br3  4  0.1985  0.0000  0.7986  1
]