data_[Er12Hg20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.0273]
_cell_length_b [7.6488]
_cell_length_c [10.2061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3Hg5]
_chemical_formula_sum '[Er12 Hg20]'
_cell_volume [782.7671]
_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  0.2154  0.0000  0.0000  1.0
  Er  Er1  4  0.0000  0.4440  0.2500  1.0
  Hg  Hg2  8  0.0000  0.2902  0.5252  1.0
  Hg  Hg3  8  0.2205  0.2534  0.7500  1.0
  Hg  Hg4  4  0.0000  0.0381  0.2500  1.0
]