data_[Hg6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.4016]
_cell_length_b [3.7387]
_cell_length_c [7.2843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HgAs]
_chemical_formula_sum '[Hg6 As6]'
_cell_volume [308.3320]
_cell_formula_units_Z [6]
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
[
  Hg  Hg0  2  0.1085  0.5000  0.1967  1
  Hg  Hg1  2  0.1095  0.0000  0.7379  1
  Hg  Hg2  2  0.3025  0.5000  0.0748  1
  As  As3  2  0.3077  0.0000  0.5731  1
  As  As4  2  0.4092  0.5000  0.8433  1
  As  As5  2  0.4293  0.0000  0.4076  1
]