data_[Ba1Al2Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.6951]
_cell_length_b [4.6107]
_cell_length_c [5.7945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaAl2Hg]
_chemical_formula_sum '[Ba1 Al2 Hg1]'
_cell_volume [122.7418]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1
  Al  Al1  2  0.2753  0.0000  0.1242  1
  Hg  Hg2  1  0.5000  0.5000  0.0000  1
]