data_[Mo2I2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0483]
_cell_length_b [7.4515]
_cell_length_c [13.2128]
_cell_angle_alpha [77.0999]
_cell_angle_beta [83.5697]
_cell_angle_gamma [83.9897]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoIBr5]
_chemical_formula_sum '[Mo2 I2 Br10]'
_cell_volume [574.8466]
_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  1  0.0000  0.0000  0.0000  1
  Mo  Mo1  1  0.5000  0.0000  0.0000  1
  I  I2  2  0.2479  0.2473  0.5001  1
  Br  Br3  2  0.1625  0.5539  0.3585  1
  Br  Br4  2  0.2080  0.0309  0.1554  1
  Br  Br5  2  0.2496  0.2353  0.8775  1
  Br  Br6  2  0.2924  0.7348  0.9661  1
  Br  Br7  2  0.3364  0.9380  0.6405  1
]