data_[Tm6Mg4Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6378]
_cell_length_b [5.2385]
_cell_length_c [20.7205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tm3Mg2Hg3]
_chemical_formula_sum '[Tm6 Mg4 Hg6]'
_cell_volume [394.8623]
_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  0.0000  0.0000  0.3759  1.0
  Tm  Tm1  2  0.0000  0.5000  0.5000  1.0
  Mg  Mg2  4  0.0000  0.5000  0.2605  1.0
  Hg  Hg3  4  0.0000  0.0000  0.1266  1.0
  Hg  Hg4  2  0.0000  0.5000  0.0000  1.0
]