data_[Sr12Hg4]
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 [7.7662]
_cell_length_b [13.6153]
_cell_length_c [7.7024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Hg]
_chemical_formula_sum '[Sr12 Hg4]'
_cell_volume [771.8492]
_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  0.2494  0.3383  0.2679  1
  Sr  Sr1  4  0.2401  0.5000  0.7519  1
  Hg  Hg2  4  0.0000  0.1708  0.0000  1
]