data_[Zr4Ti1Hg3]
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 [P4/mmm]
_cell_length_a [3.1784]
_cell_length_b [3.1784]
_cell_length_c [16.8989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr4TiHg3]
_chemical_formula_sum '[Zr4 Ti1 Hg3]'
_cell_volume [170.7121]
_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  2  0.0000  0.0000  0.1173  1
  Zr  Zr1  2  0.0000  0.0000  0.3739  1
  Ti  Ti2  1  0.5000  0.5000  0.0000  1
  Hg  Hg3  2  0.5000  0.5000  0.2482  1
  Hg  Hg4  1  0.5000  0.5000  0.5000  1
]