data_[Er4Tl4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6290]
_cell_length_b [5.0770]
_cell_length_c [6.5466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErTlHg3]
_chemical_formula_sum '[Er4 Tl4 Hg12]'
_cell_volume [515.5043]
_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  4  0.1089  0.5000  0.9660  1.0
  Tl  Tl1  4  0.2134  0.0000  0.3115  1.0
  Hg  Hg2  4  0.0005  0.0000  0.2299  1.0
  Hg  Hg3  4  0.0837  0.5000  0.4397  1.0
  Hg  Hg4  4  0.1865  0.0000  0.7866  1.0
]