data_[Re16Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.3856]
_cell_length_b [8.3856]
_cell_length_c [4.0006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Re8Se]
_chemical_formula_sum '[Re16 Se2]'
_cell_volume [281.3172]
_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  8  0.0000  0.3444  0.0000  1
  Re  Re1  8  0.1817  0.8183  0.5000  1
  Se  Se2  2  0.0000  0.0000  0.0000  1
]