data_[Zr12Tl2Hg10]
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 [Cmmm]
_cell_length_a [4.4777]
_cell_length_b [13.5583]
_cell_length_c [8.6185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr6TlHg5]
_chemical_formula_sum '[Zr12 Tl2 Hg10]'
_cell_volume [523.2298]
_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  8  0.0000  0.1671  0.2510  1.0
  Zr  Zr1  4  0.0000  0.5000  0.2516  1.0
  Tl  Tl2  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  4  0.0000  0.3315  0.0000  1.0
  Hg  Hg4  4  0.0000  0.3333  0.5000  1.0
  Hg  Hg5  2  0.0000  0.0000  0.5000  1.0
]