data_[Zr24Fe8Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.4900]
_cell_length_b [8.7879]
_cell_length_c [9.8016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr6Fe2Hg]
_chemical_formula_sum '[Zr24 Fe8 Hg4]'
_cell_volume [731.2946]
_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
[
  Zr  Zr0  8  0.0000  0.2076  0.2336  1
  Zr  Zr1  8  0.1920  0.5000  0.1727  1
  Zr  Zr2  8  0.1988  0.6870  0.5000  1
  Fe  Fe3  4  0.0000  0.3354  0.0000  1
  Fe  Fe4  4  0.0000  0.5000  0.3681  1
  Hg  Hg5  2  0.0000  0.0000  0.0000  1
  Hg  Hg6  2  0.0000  0.0000  0.5000  1
]