data_[Hg2Sb2S4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
  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 [4.0685]
_cell_length_b [7.6052]
_cell_length_c [9.7525]
_cell_angle_alpha [88.8300]
_cell_angle_beta [88.1618]
_cell_angle_gamma [75.4159]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgSbS2Br]
_chemical_formula_sum '[Hg2 Sb2 S4 Br2]'
_cell_volume [291.8628]
_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  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg1  1  0.0000  0.0000  0.5000  1.0
  Sb  Sb2  2  0.2475  0.4226  0.6641  1.0
  S  S3  2  0.1103  0.8287  0.2924  1.0
  S  S4  2  0.3292  0.3338  0.4211  1.0
  Br  Br5  2  0.2734  0.2570  0.0540  1.0
]