data_[Tm16Fe2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1650]
_cell_length_b [5.2512]
_cell_length_c [6.7745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm8FeHg2]
_chemical_formula_sum '[Tm16 Fe2 Hg4]'
_cell_volume [575.2328]
_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  0.0218  0.0000  0.7900  1.0
  Tm  Tm1  4  0.0902  0.5000  0.4158  1.0
  Tm  Tm2  4  0.1501  0.5000  0.9517  1.0
  Tm  Tm3  4  0.1981  0.0000  0.2900  1.0
  Fe  Fe4  2  0.0000  0.5000  0.0000  1.0
  Hg  Hg5  4  0.1835  0.0000  0.7101  1.0
]