data_[Er4Mg2Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.0839]
_cell_length_b [5.0839]
_cell_length_c [12.6674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Er2MgHg3]
_chemical_formula_sum '[Er4 Mg2 Hg6]'
_cell_volume [283.5399]
_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  2  0.3333  0.6667  0.1767  1
  Er  Er1  1  0.0000  0.0000  0.0000  1
  Er  Er2  1  0.0000  0.0000  0.5000  1
  Mg  Mg3  2  0.3333  0.6667  0.6627  1
  Hg  Hg4  2  0.0000  0.0000  0.2540  1
  Hg  Hg5  2  0.3333  0.6667  0.4193  1
  Hg  Hg6  2  0.3333  0.6667  0.9163  1
]