data_[Tm16Hg4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5105]
_cell_length_b [5.1365]
_cell_length_c [6.7698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm8Hg2Ir]
_chemical_formula_sum '[Tm16 Hg4 Ir2]'
_cell_volume [580.4090]
_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
[
  Tm  Tm0  4  0.0237  0.0000  0.7873  1.0
  Tm  Tm1  4  0.0889  0.5000  0.4288  1.0
  Tm  Tm2  4  0.1545  0.5000  0.9628  1.0
  Tm  Tm3  4  0.2012  0.0000  0.3081  1.0
  Hg  Hg4  4  0.1844  0.0000  0.7220  1.0
  Ir  Ir5  2  0.0000  0.5000  0.0000  1.0
]