data_[Er4Zn4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1514]
_cell_length_b [4.5676]
_cell_length_c [11.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErZnHg3]
_chemical_formula_sum '[Er4 Zn4 Hg12]'
_cell_volume [461.3489]
_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  0.2280  0.2500  0.9954  1.0
  Zn  Zn1  4  0.1249  0.2500  0.6595  1.0
  Hg  Hg2  4  0.0527  0.2500  0.4069  1.0
  Hg  Hg3  4  0.0761  0.7500  0.1420  1.0
  Hg  Hg4  4  0.1451  0.7500  0.8131  1.0
]