data_[Re6Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [2.8830]
_cell_length_b [12.8057]
_cell_length_c [6.8014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ReHg]
_chemical_formula_sum '[Re6 Hg6]'
_cell_volume [251.1024]
_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
[
  Re  Re0  4  0.5000  0.1034  0.5641  1
  Re  Re1  2  0.0000  0.0000  0.3282  1
  Hg  Hg2  4  0.0000  0.2422  0.2952  1
  Hg  Hg3  2  0.5000  0.0000  0.9552  1
]