data_[Tm40Zr24Hg96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.8879]
_cell_length_b [16.8879]
_cell_length_c [16.8879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Tm5(ZrHg4)3]
_chemical_formula_sum '[Tm40 Zr24 Hg96]'
_cell_volume [4816.4669]
_cell_formula_units_Z [8]
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
[
  Tm  Tm0  24  0.0000  0.2500  0.3750  1
  Tm  Tm1  16  0.0000  0.0000  0.0000  1
  Zr  Zr2  24  0.0000  0.2500  0.1250  1
  Hg  Hg3  96  0.0074  0.0778  0.6531  1
]