data_[Hg4S4Br2]
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 [P-1]
_cell_length_a [6.8153]
_cell_length_b [7.1678]
_cell_length_c [7.5561]
_cell_angle_alpha [63.3437]
_cell_angle_beta [67.6786]
_cell_angle_gamma [87.0772]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg2S2Br]
_chemical_formula_sum '[Hg4 S4 Br2]'
_cell_volume [301.9694]
_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
[
  Hg  Hg0  2  0.1458  0.7553  0.4270  1.0
  Hg  Hg1  2  0.1495  0.2637  0.9600  1.0
  S  S2  2  0.0749  0.5195  0.2129  1.0
  S  S3  2  0.4187  0.0632  0.1041  1.0
  Br  Br4  2  0.2173  0.0442  0.6483  1.0
]