data_[Ba6In14Hg8]
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 [C2/m]
_cell_length_a [18.4977]
_cell_length_b [5.0538]
_cell_length_c [11.2773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3In7Hg4]
_chemical_formula_sum '[Ba6 In14 Hg8]'
_cell_volume [839.4317]
_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  4  0.1947  0.5000  0.1995  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  In  In2  4  0.0036  0.5000  0.8081  1
  In  In3  4  0.1488  0.0000  0.9218  1
  In  In4  4  0.1604  0.5000  0.5225  1
  In  In5  2  0.0000  0.0000  0.0000  1
  Hg  Hg6  4  0.1416  0.0000  0.3682  1
  Hg  Hg7  4  0.1586  0.5000  0.7852  1
]