data_[Ba2Hg1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.5220]
_cell_length_b [4.7419]
_cell_length_c [20.0993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba2HgAs2]
_chemical_formula_sum '[Ba2 Hg1 As2]'
_cell_volume [430.9888]
_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  0.0000  0.4001  1
  Ba  Ba1  1  0.5000  0.0000  0.6295  1
  Hg  Hg2  1  0.5000  0.5000  0.5029  1
  As  As3  1  0.0000  0.5000  0.5917  1
  As  As4  1  0.5000  0.5000  0.3758  1
]