data_[Tl6Re6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.0740]
_cell_length_b [10.4422]
_cell_length_c [5.6536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TlRe]
_chemical_formula_sum '[Tl6 Re6]'
_cell_volume [299.5475]
_cell_formula_units_Z [6]
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
[
  Tl  Tl0  4  0.0000  0.1706  0.4307  1
  Tl  Tl1  2  0.0000  0.5000  0.8874  1
  Re  Re2  4  0.0000  0.2193  0.9116  1
  Re  Re3  2  0.0000  0.0000  0.0363  1
]