data_[Mo2S2I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2408]
_cell_length_b [3.5270]
_cell_length_c [7.4587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MoSI]
_chemical_formula_sum '[Mo2 S2 I2]'
_cell_volume [164.0854]
_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  2  0.1656  0.2500  0.0144  1
  S  S1  2  0.0876  0.7500  0.2232  1
  I  I2  2  0.4202  0.7500  0.7851  1
]