data_[Mo4Ru4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.5627]
_cell_length_b [7.5627]
_cell_length_c [2.9453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mo2Ru2Br]
_chemical_formula_sum '[Mo4 Ru4 Br2]'
_cell_volume [168.4547]
_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
[
  Mo  Mo0  4  0.1521  0.3479  0.0000  1
  Ru  Ru1  4  0.1338  0.6338  0.5000  1
  Br  Br2  2  0.0000  0.0000  0.0000  1
]