data_[Re4Mo2I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Mo  2.1600  1.4500  0.7750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.6988]
_cell_length_b [7.6988]
_cell_length_c [3.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Re2MoI2]
_chemical_formula_sum '[Re4 Mo2 I4]'
_cell_volume [186.5454]
_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
[
  Re  Re0  4  0.1484  0.6484  0.5000  1
  Mo  Mo1  2  0.0000  0.0000  0.0000  1
  I  I2  4  0.1561  0.3439  0.0000  1
]