data_[H2Ru1Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8509]
_cell_length_b [6.3395]
_cell_length_c [6.8876]
_cell_angle_alpha [94.7030]
_cell_angle_beta [92.0940]
_cell_angle_gamma [99.1927]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2RuBr4]
_chemical_formula_sum '[H2 Ru1 Br4]'
_cell_volume [165.2150]
_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
[
  H  H0  2  0.2744  0.5005  0.6935  1
  Ru  Ru1  1  0.0000  0.0000  0.5000  1
  Br  Br2  2  0.0803  0.2998  0.7717  1
  Br  Br3  2  0.4668  0.8316  0.6764  1
]