data_[Hg1W1C1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  W  2.3600  1.3500  0.7667
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3107]
_cell_length_b [5.3107]
_cell_length_c [3.9986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HgWCBr2]
_chemical_formula_sum '[Hg1 W1 C1 Br2]'
_cell_volume [112.7735]
_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
[
  Hg  Hg0  1  0.5000  0.5000  0.5000  1
  W  W1  1  0.0000  0.0000  0.0000  1
  C  C2  1  0.0000  0.0000  0.5000  1
  Br  Br3  2  0.0000  0.5000  0.0000  1
]