data_[Ti2Hg1B1W1]
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
  B  2.0400  0.8500  0.4100
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3324]
_cell_length_b [4.3324]
_cell_length_c [4.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti2HgBW]
_chemical_formula_sum '[Ti2 Hg1 B1 W1]'
_cell_volume [78.7963]
_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  2  0.0000  0.5000  0.0000  1
  Hg  Hg1  1  0.5000  0.5000  0.5000  1
  B  B2  1  0.0000  0.0000  0.0000  1
  W  W3  1  0.0000  0.0000  0.5000  1
]