data_[Hg12As4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4279]
_cell_length_b [8.7309]
_cell_length_c [10.0359]
_cell_angle_alpha [83.5969]
_cell_angle_beta [83.3982]
_cell_angle_gamma [89.4927]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg3AsSe]
_chemical_formula_sum '[Hg12 As4 Se4]'
_cell_volume [642.5013]
_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
[
  Hg  Hg0  2  0.0512  0.8734  0.8224  1.0
  Hg  Hg1  2  0.1588  0.2607  0.4236  1.0
  Hg  Hg2  2  0.2121  0.4947  0.1308  1.0
  Hg  Hg3  2  0.2674  0.6405  0.4654  1.0
  Hg  Hg4  2  0.2974  0.2619  0.7191  1.0
  Hg  Hg5  2  0.4549  0.1194  0.1781  1.0
  As  As6  2  0.2276  0.2446  0.0208  1.0
  As  As7  2  0.3205  0.9850  0.6570  1.0
  Se  Se8  2  0.1878  0.7482  0.2354  1.0
  Se  Se9  2  0.3346  0.5580  0.7026  1.0
]