data_[Zr12Ti2Hg10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.4483]
_cell_length_b [13.4631]
_cell_length_c [8.5772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr6TiHg5]
_chemical_formula_sum '[Zr12 Ti2 Hg10]'
_cell_volume [513.6651]
_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  0.1660  0.2465  1
  Zr  Zr1  4  0.0000  0.5000  0.2469  1
  Ti  Ti2  2  0.0000  0.0000  0.0000  1
  Hg  Hg3  4  0.0000  0.3335  0.5000  1
  Hg  Hg4  4  0.0000  0.3379  0.0000  1
  Hg  Hg5  2  0.0000  0.0000  0.5000  1
]