data_[Hg1S1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2440]
_cell_length_b [4.3291]
_cell_length_c [8.0410]
_cell_angle_alpha [87.7134]
_cell_angle_beta [79.3695]
_cell_angle_gamma [71.7633]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgSBr2]
_chemical_formula_sum '[Hg1 S1 Br2]'
_cell_volume [137.8801]
_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  0.2242  0.1275  0.3405  1
  S  S1  1  0.6058  0.3934  0.1807  1
  Br  Br2  1  0.7387  0.1663  0.9238  1
  Br  Br3  1  0.9312  0.8127  0.5550  1
]