data_[Ba2Ti2Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7148]
_cell_length_b [3.7148]
_cell_length_c [12.6094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaTiHg]
_chemical_formula_sum '[Ba2 Ti2 Hg2]'
_cell_volume [174.0096]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.4092  1
  Ba  Ba1  1  0.0000  0.0000  0.7900  1
  Ti  Ti2  1  0.0000  0.0000  0.0861  1
  Ti  Ti3  1  0.5000  0.5000  0.9929  1
  Hg  Hg4  1  0.5000  0.5000  0.2164  1
  Hg  Hg5  1  0.5000  0.5000  0.6021  1
]