data_[Er4Th2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.1087]
_cell_length_b [8.8169]
_cell_length_c [3.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Er2ThHg2]
_chemical_formula_sum '[Er4 Th2 Hg4]'
_cell_volume [270.7598]
_cell_formula_units_Z [2]
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  0.1711  0.6688  0.5000  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  Hg  Hg2  4  0.1289  0.3718  0.0000  1
]