data_[Ba6Hg4As8]
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 [17.2627]
_cell_length_b [4.6866]
_cell_length_c [7.3305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(HgAs2)2]
_chemical_formula_sum '[Ba6 Hg4 As8]'
_cell_volume [550.0625]
_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  0.1433  0.0000  0.5925  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Hg  Hg2  4  0.1629  0.5000  0.9753  1
  As  As3  4  0.0002  0.5000  0.6699  1
  As  As4  4  0.2069  0.0000  0.1938  1
]