data_[Mo6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7459]
_cell_length_b [3.0643]
_cell_length_c [4.5873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mo3Br]
_chemical_formula_sum '[Mo6 Br2]'
_cell_volume [136.1819]
_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  0.2334  0.0000  0.7141  1
  Mo  Mo1  2  0.0000  0.5000  0.5000  1
  Br  Br2  2  0.0000  0.0000  0.0000  1
]