data_[Tm6Hg14]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4279]
_cell_length_b [4.8598]
_cell_length_c [6.3859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm3Hg7]
_chemical_formula_sum '[Tm6 Hg14]'
_cell_volume [484.4040]
_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  0.1993  0.0000  0.6427  1.0
  Tm  Tm1  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  4  0.1013  0.5000  0.8459  1.0
  Hg  Hg3  4  0.1027  0.5000  0.3424  1.0
  Hg  Hg4  4  0.1977  0.0000  0.1375  1.0
  Hg  Hg5  2  0.0000  0.0000  0.5000  1.0
]