data_[Sr12In12Hg8]
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 [Cmcm]
_cell_length_a [4.9735]
_cell_length_b [12.0233]
_cell_length_c [16.7252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr3In3Hg2]
_chemical_formula_sum '[Sr12 In12 Hg8]'
_cell_volume [1000.1416]
_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  0.0000  0.0896  0.6075  1
  Sr  Sr1  4  0.0000  0.3619  0.7500  1
  In  In2  8  0.0000  0.3844  0.5371  1
  In  In3  4  0.0000  0.3522  0.2500  1
  Hg  Hg4  8  0.0000  0.2043  0.1047  1
]