data_[Hg1Sb2Se2I2]
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
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2308]
_cell_length_b [6.6671]
_cell_length_c [6.9236]
_cell_angle_alpha [81.2596]
_cell_angle_beta [87.4760]
_cell_angle_gamma [66.9495]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgSb2(SeI)2]
_chemical_formula_sum '[Hg1 Sb2 Se2 I2]'
_cell_volume [261.5402]
_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  0.0000  0.0000  0.0000  1
  Sb  Sb1  2  0.2992  0.5866  0.2022  1
  Se  Se2  2  0.3232  0.3587  0.9170  1
  I  I3  2  0.2535  0.9928  0.5000  1
]