data_[Sr6In6Hg45]
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 [R-3m]
_cell_length_a [9.9575]
_cell_length_b [9.9575]
_cell_length_c [18.8089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2In2Hg15]
_chemical_formula_sum '[Sr6 In6 Hg45]'
_cell_volume [1615.0901]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3006  1.0
  In  In1  6  0.0000  0.0000  0.0964  1.0
  Hg  Hg2  18  0.0000  0.2964  0.0000  1.0
  Hg  Hg3  18  0.0522  0.5261  0.1200  1.0
  Hg  Hg4  9  0.0000  0.5000  0.5000  1.0
]