data_[Er10Th2Hg12]
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 [Immm]
_cell_length_a [5.2142]
_cell_length_b [7.5252]
_cell_length_c [15.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Er5ThHg6]
_chemical_formula_sum '[Er10 Th2 Hg12]'
_cell_volume [614.2860]
_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  0.0000  0.0000  0.3290  1
  Er  Er1  4  0.0000  0.5000  0.3406  1
  Er  Er2  2  0.0000  0.5000  0.0000  1
  Th  Th3  2  0.0000  0.0000  0.0000  1
  Hg  Hg4  8  0.0000  0.2630  0.1717  1
  Hg  Hg5  4  0.0000  0.2288  0.5000  1
]