data_[Y6Tm6Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tm  1.2500  1.7500  1.0950
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6437]
_cell_length_b [3.8517]
_cell_length_c [15.0683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YTmHg]
_chemical_formula_sum '[Y6 Tm6 Hg6]'
_cell_volume [501.6317]
_cell_formula_units_Z [6]
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
[
  Y  Y0  2  0.0180  0.2500  0.2880  1
  Y  Y1  2  0.3707  0.7500  0.9139  1
  Y  Y2  2  0.4728  0.7500  0.6074  1
  Tm  Tm3  2  0.0266  0.2500  0.9041  1
  Tm  Tm4  2  0.1501  0.2500  0.5426  1
  Tm  Tm5  2  0.3595  0.7500  0.2118  1
  Hg  Hg6  2  0.2367  0.7500  0.3998  1
  Hg  Hg7  2  0.2541  0.2500  0.0658  1
  Hg  Hg8  2  0.2790  0.2500  0.7460  1
]