data_[Zr12Tl1Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4533]
_cell_length_b [4.4533]
_cell_length_c [17.8389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr12TlHg3]
_chemical_formula_sum '[Zr12 Tl1 Hg3]'
_cell_volume [353.7830]
_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
[
  Zr  Zr0  4  0.0000  0.5000  0.1265  1
  Zr  Zr1  4  0.0000  0.5000  0.3754  1
  Zr  Zr2  2  0.5000  0.5000  0.2514  1
  Zr  Zr3  1  0.5000  0.5000  0.0000  1
  Zr  Zr4  1  0.5000  0.5000  0.5000  1
  Tl  Tl5  1  0.0000  0.0000  0.0000  1
  Hg  Hg6  2  0.0000  0.0000  0.2513  1
  Hg  Hg7  1  0.0000  0.0000  0.5000  1
]