data_[Ba10Y2Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8113]
_cell_length_b [17.4754]
_cell_length_c [8.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba5YHg6]
_chemical_formula_sum '[Ba10 Y2 Hg12]'
_cell_volume [837.6715]
_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  0.0000  0.3313  0.5000  1
  Ba  Ba1  4  0.0000  0.3313  0.0000  1
  Ba  Ba2  2  0.0000  0.0000  0.5000  1
  Y  Y3  2  0.0000  0.0000  0.0000  1
  Hg  Hg4  8  0.0000  0.1541  0.2338  1
  Hg  Hg5  4  0.0000  0.5000  0.2214  1
]