data_[Tm4Sc4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0271]
_cell_length_b [5.0718]
_cell_length_c [6.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmScHg3]
_chemical_formula_sum '[Tm4 Sc4 Hg12]'
_cell_volume [468.7373]
_cell_formula_units_Z [4]
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  0.1077  0.5000  0.9266  1
  Sc  Sc1  4  0.1907  0.0000  0.6134  1
  Hg  Hg2  4  0.0075  0.0000  0.7521  1
  Hg  Hg3  4  0.1023  0.5000  0.4116  1
  Hg  Hg4  4  0.2026  0.0000  0.1474  1
]