data_[La4Er12Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Er  1.2400  1.7500  1.0300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.0686]
_cell_length_b [6.0686]
_cell_length_c [20.4716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [LaEr3Hg]
_chemical_formula_sum '[La4 Er12 Hg4]'
_cell_volume [753.9260]
_cell_formula_units_Z [4]
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
[
  La  La0  4  0.0000  0.5000  0.5593  1
  Er  Er1  8  0.0000  0.2508  0.3729  1
  Er  Er2  4  0.0000  0.0000  0.2108  1
  Hg  Hg3  2  0.0000  0.0000  0.5000  1
  Hg  Hg4  2  0.0000  0.5000  0.2500  1
]