data_[Ba2In8Hg4]
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 [Cmmm]
_cell_length_a [4.8870]
_cell_length_b [17.6304]
_cell_length_c [4.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba(In2Hg)2]
_chemical_formula_sum '[Ba2 In8 Hg4]'
_cell_volume [421.6306]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1.0
  In  In1  4  0.0000  0.1880  0.5000  1.0
  In  In2  4  0.0000  0.3100  0.0000  1.0
  Hg  Hg3  4  0.0000  0.4171  0.5000  1.0
]