data_[Sr8Hg4Sb4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1860]
_cell_length_b [19.0843]
_cell_length_c [12.8048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2HgSbSe5]
_chemical_formula_sum '[Sr8 Hg4 Sb4 Se20]'
_cell_volume [1022.9345]
_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
[
  Sr  Sr0  4  0.0000  0.1044  0.6800  1.0
  Sr  Sr1  4  0.0000  0.1225  0.3106  1.0
  Hg  Hg2  4  0.0000  0.4539  0.4498  1.0
  Sb  Sb3  4  0.0000  0.2238  0.0174  1.0
  Se  Se4  4  0.0000  0.0731  0.0675  1.0
  Se  Se5  4  0.0000  0.2696  0.6734  1.0
  Se  Se6  4  0.0000  0.2867  0.3610  1.0
  Se  Se7  4  0.0000  0.3670  0.0002  1.0
  Se  Se8  4  0.0000  0.4981  0.7640  1.0
]