data_[Ba12Ga4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6198]
_cell_length_b [4.6673]
_cell_length_c [17.8469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3GaHg3]
_chemical_formula_sum '[Ba12 Ga4 Hg12]'
_cell_volume [1001.4195]
_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  0.0217  0.5000  0.3926  1
  Ba  Ba1  4  0.1028  0.5000  0.9193  1
  Ba  Ba2  4  0.2348  0.5000  0.2429  1
  Ga  Ga3  4  0.2336  0.0000  0.4018  1
  Hg  Hg4  4  0.0201  0.0000  0.2372  1
  Hg  Hg5  4  0.1128  0.0000  0.0800  1
  Hg  Hg6  4  0.1558  0.0000  0.5398  1
]