data_[Re2As3I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1953]
_cell_length_b [3.1750]
_cell_length_c [19.9716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Re2As3I]
_chemical_formula_sum '[Re2 As3 I1]'
_cell_volume [329.4304]
_cell_formula_units_Z [1]
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  1  0.3856  0.5000  0.4971  1
  Re  Re1  1  0.8766  0.0000  0.4827  1
  As  As2  1  0.2446  0.0000  0.4051  1
  As  As3  1  0.6884  0.5000  0.3949  1
  As  As4  1  0.8788  0.5000  0.5763  1
  I  I5  1  0.3830  0.5000  0.6439  1
]