data_[Er12Tm8Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tm  1.2500  1.7500  1.0950
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.8958]
_cell_length_b [17.9628]
_cell_length_c [7.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Er3(TmHg2)2]
_chemical_formula_sum '[Er12 Tm8 Hg16]'
_cell_volume [972.6157]
_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
[
  Er  Er0  8  0.2500  0.2386  0.7500  1
  Er  Er1  4  0.0000  0.0000  0.0000  1
  Tm  Tm2  8  0.0000  0.0944  0.4121  1
  Hg  Hg3  8  0.0000  0.1649  0.0353  1
  Hg  Hg4  8  0.2500  0.0681  0.7500  1
]