data_[Er5Hg4Pb1]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6089]
_cell_length_b [3.6089]
_cell_length_c [19.6865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Er5Hg4Pb]
_chemical_formula_sum '[Er5 Hg4 Pb1]'
_cell_volume [256.3938]
_cell_formula_units_Z [1]
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  0.5000  0.5000  0.1068  1.0
  Er  Er1  2  0.5000  0.5000  0.3043  1.0
  Er  Er2  1  0.5000  0.5000  0.5000  1.0
  Hg  Hg3  2  0.0000  0.0000  0.2078  1.0
  Hg  Hg4  2  0.0000  0.0000  0.4008  1.0
  Pb  Pb5  1  0.0000  0.0000  0.0000  1.0
]