data_[Sr2In6Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2196]
_cell_length_b [16.6315]
_cell_length_c [7.4881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr(InHg3)3]
_chemical_formula_sum '[Sr2 In6 Hg18]'
_cell_volume [721.2504]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  In  In1  4  0.2500  0.2500  0.0000  1
  In  In2  2  0.0000  0.0000  0.5000  1
  Hg  Hg3  8  0.1514  0.3949  0.2099  1
  Hg  Hg4  8  0.2091  0.1751  0.3641  1
  Hg  Hg5  2  0.0000  0.5000  0.5000  1
]