data_[Mg2Ru2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6804]
_cell_length_b [8.2154]
_cell_length_c [3.9867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgRuBr2]
_chemical_formula_sum '[Mg2 Ru2 Br4]'
_cell_volume [177.6217]
_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
[
  Mg  Mg0  2  0.0000  0.5000  0.0000  1
  Ru  Ru1  2  0.0000  0.0000  0.0000  1
  Br  Br2  4  0.2500  0.2500  0.0000  1
]