data_[Sr8Zr4Hg4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1191]
_cell_length_b [18.4600]
_cell_length_c [13.0300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2ZrHgSe5]
_chemical_formula_sum '[Sr8 Zr4 Hg4 Se20]'
_cell_volume [990.7938]
_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  0.1111  0.6853  1.0
  Sr  Sr1  4  0.0000  0.1294  0.3093  1.0
  Zr  Zr2  4  0.0000  0.2150  0.0140  1.0
  Hg  Hg3  4  0.0000  0.4606  0.4496  1.0
  Se  Se4  4  0.0000  0.0704  0.0678  1.0
  Se  Se5  4  0.0000  0.2805  0.6570  1.0
  Se  Se6  4  0.0000  0.2982  0.3723  1.0
  Se  Se7  4  0.0000  0.3590  0.0042  1.0
  Se  Se8  4  0.0000  0.4955  0.7644  1.0
]