data_[Hg4P8Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7334]
_cell_length_b [13.8301]
_cell_length_c [6.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg(PSe3)2]
_chemical_formula_sum '[Hg4 P8 Se24]'
_cell_volume [1033.6251]
_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  4  0.0000  0.2368  0.7500  1.0
  P  P1  8  0.2264  0.4183  0.7866  1.0
  Se  Se2  8  0.1017  0.0825  0.1068  1.0
  Se  Se3  8  0.1467  0.2833  0.5995  1.0
  Se  Se4  8  0.1544  0.4408  0.0660  1.0
]