data_[Hg2Sb2S4I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0135]
_cell_length_b [5.4561]
_cell_length_c [8.8208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HgSbS2I]
_chemical_formula_sum '[Hg2 Sb2 S4 I2]'
_cell_volume [336.2257]
_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  0.2858  0.7500  0.0268  1.0
  Sb  Sb1  2  0.3469  0.7500  0.5945  1.0
  S  S2  2  0.3612  0.2500  0.5370  1.0
  S  S3  2  0.4704  0.2500  0.1499  1.0
  I  I4  2  0.0017  0.7500  0.2108  1.0
]