data_[Ba2In14Hg10]
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 [Cm]
_cell_length_a [12.1260]
_cell_length_b [11.1416]
_cell_length_c [6.1671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaIn7Hg5]
_chemical_formula_sum '[Ba2 In14 Hg10]'
_cell_volume [740.0965]
_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  0.4972  0.5000  0.9762  1.0
  In  In1  4  0.0013  0.2153  0.4608  1.0
  In  In2  4  0.4978  0.1381  0.0039  1.0
  In  In3  2  0.1387  0.5000  0.6564  1.0
  In  In4  2  0.2140  0.0000  0.6718  1.0
  In  In5  2  0.3588  0.0000  0.3585  1.0
  Hg  Hg6  4  0.2210  0.2176  0.0151  1.0
  Hg  Hg7  4  0.2801  0.2836  0.5708  1.0
  Hg  Hg8  2  0.2909  0.5000  0.2356  1.0
]