data_[Sr20Hg12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4627]
_cell_length_b [18.5531]
_cell_length_c [9.2367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr5Hg3]
_chemical_formula_sum '[Sr20 Hg12]'
_cell_volume [1241.5180]
_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  8  0.1642  0.3115  0.7067  1.0
  Sr  Sr1  8  0.2138  0.1071  0.8727  1.0
  Sr  Sr2  4  0.2446  0.0000  0.4804  1.0
  Hg  Hg3  4  0.0000  0.1561  0.5000  1.0
  Hg  Hg4  4  0.0000  0.2495  0.0000  1.0
  Hg  Hg5  4  0.0771  0.5000  0.8173  1.0
]