data_[Zr2Al2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3980]
_cell_length_b [2.9994]
_cell_length_c [5.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrAlHg2]
_chemical_formula_sum '[Zr2 Al2 Hg4]'
_cell_volume [168.7745]
_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
[
  Zr  Zr0  2  0.0047  0.5000  0.5968  1
  Al  Al1  2  0.2443  0.0000  0.6496  1
  Hg  Hg2  2  0.2560  0.5000  0.1750  1
  Hg  Hg3  2  0.4950  0.5000  0.0786  1
]