data_[Mo1S1Br2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7926]
_cell_length_b [5.0295]
_cell_length_c [6.6190]
_cell_angle_alpha [84.0868]
_cell_angle_beta [89.0964]
_cell_angle_gamma [88.2232]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoS(BrO3)2]
_chemical_formula_sum '[Mo1 S1 Br2 O6]'
_cell_volume [158.6093]
_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
[
  Mo  Mo0  1  0.0000  0.0000  0.0000  1
  S  S1  1  0.5000  0.5000  0.0000  1
  Br  Br2  2  0.3586  0.6662  0.5792  1
  O  O3  2  0.0995  0.9935  0.7350  1
  O  O4  2  0.2342  0.3267  0.0329  1
  O  O5  2  0.3232  0.7469  0.0793  1
]