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 [P2_1/m]
_cell_length_a [6.5939]
_cell_length_b [5.4601]
_cell_length_c [8.7505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HgSbS2Br]
_chemical_formula_sum '[Hg2 Sb2 S4 Br2]'
_cell_volume [312.7736]
_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  0.2797  0.7500  0.0254  1.0
  Sb  Sb1  2  0.3354  0.7500  0.5887  1.0
  S  S2  2  0.3515  0.2500  0.5336  1.0
  S  S3  2  0.4673  0.2500  0.1500  1.0
  Br  Br4  2  0.0009  0.2500  0.8039  1.0
]