data_[Ba8Hg4As8]
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 [C2/m]
_cell_length_a [12.9735]
_cell_length_b [4.5723]
_cell_length_c [12.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2HgAs2]
_chemical_formula_sum '[Ba8 Hg4 As8]'
_cell_volume [654.6054]
_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  0.0822  0.0000  0.9129  1.0
  Ba  Ba1  4  0.1656  0.5000  0.6460  1.0
  Hg  Hg2  4  0.1149  0.5000  0.3144  1.0
  As  As3  4  0.0709  0.0000  0.4017  1.0
  As  As4  4  0.1795  0.5000  0.1329  1.0
]