data_[Ba4In4Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.3996]
_cell_length_b [15.0246]
_cell_length_c [4.3671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [BaInHg4]
_chemical_formula_sum '[Ba4 In4 Hg16]'
_cell_volume [747.9652]
_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
[
  Ba  Ba0  4  0.1417  0.1380  0.0000  1
  In  In1  4  0.0184  0.3969  0.0000  1
  Hg  Hg2  4  0.0860  0.7361  0.5000  1
  Hg  Hg3  4  0.1048  0.9390  0.5000  1
  Hg  Hg4  4  0.1540  0.5294  0.5000  1
  Hg  Hg5  4  0.1785  0.3204  0.5000  1
]