data_[Er48Hg16Te32]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7975]
_cell_length_b [12.2187]
_cell_length_c [25.4339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Er3HgTe2]
_chemical_formula_sum '[Er48 Hg16 Te32]'
_cell_volume [2733.9956]
_cell_formula_units_Z [16]
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  32  0.0060  0.2446  0.0853  1
  Er  Er1  16  0.0115  0.2500  0.2500  1
  Hg  Hg2  16  0.0000  0.0000  0.0834  1
  Te  Te3  16  0.0000  0.0000  0.2526  1
  Te  Te4  16  0.0000  0.0000  0.4192  1
]