data_[Re2Te6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [18.8221]
_cell_length_b [11.0284]
_cell_length_c [6.9287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ReTe3I]
_chemical_formula_sum '[Re2 Te6 I2]'
_cell_volume [1438.2455]
_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  2  0.5000  0.1894  0.4512  1
  Te  Te1  4  0.3985  0.0564  0.5287  1
  Te  Te2  2  0.5000  0.1932  0.0964  1
  I  I3  2  0.5000  0.4012  0.6143  1
]