data_[Ti6Hg1Bi1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.9219]
_cell_length_b [5.9219]
_cell_length_c [4.8266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ti6HgBi]
_chemical_formula_sum '[Ti6 Hg1 Bi1]'
_cell_volume [146.5857]
_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
[
  Ti  Ti0  3  0.3429  0.1714  0.5000  1.0
  Ti  Ti1  3  0.5044  0.4956  0.0000  1.0
  Hg  Hg2  1  0.0000  0.0000  0.0000  1.0
  Bi  Bi3  1  0.3333  0.6667  0.5000  1.0
]