data_[Sr12Li4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Li  0.9800  1.4500  0.9000
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3544]
_cell_length_b [4.6589]
_cell_length_c [16.6393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3LiHg3]
_chemical_formula_sum '[Sr12 Li4 Hg12]'
_cell_volume [897.0396]
_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  0.0226  0.5000  0.3860  1
  Sr  Sr1  4  0.1051  0.5000  0.9202  1
  Sr  Sr2  4  0.2430  0.5000  0.2322  1
  Li  Li3  4  0.2345  0.0000  0.4096  1
  Hg  Hg4  4  0.0335  0.0000  0.2412  1
  Hg  Hg5  4  0.1169  0.0000  0.0770  1
  Hg  Hg6  4  0.1419  0.0000  0.5499  1
]