data_[Zn4Ru4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  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 [8.0501]
_cell_length_b [8.0501]
_cell_length_c [2.6845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Zn2Ru2Br]
_chemical_formula_sum '[Zn4 Ru4 Br2]'
_cell_volume [173.9646]
_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
[
  Zn  Zn0  4  0.1792  0.3208  0.0000  1
  Ru  Ru1  4  0.1093  0.6093  0.5000  1
  Br  Br2  2  0.0000  0.0000  0.0000  1
]