data_[Ag4Hg4Se4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.4654]
_cell_length_b [4.7533]
_cell_length_c [10.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [AgHgSeI]
_chemical_formula_sum '[Ag4 Hg4 Se4 I4]'
_cell_volume [514.6125]
_cell_formula_units_Z [4]
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
[
  Ag  Ag0  4  0.0998  0.0000  0.2147  1
  Hg  Hg1  2  0.0000  0.5000  0.5000  1
  Hg  Hg2  2  0.2500  0.5000  0.7715  1
  Se  Se3  4  0.0077  0.5000  0.7452  1
  I  I4  2  0.2500  0.0000  0.4656  1
  I  I5  2  0.2500  0.0000  0.9874  1
]