data_[Hg4P4Se14]
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]
_cell_length_a [11.5910]
_cell_length_b [6.2805]
_cell_length_c [8.8770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Hg2P2Se7]
_chemical_formula_sum '[Hg4 P4 Se14]'
_cell_volume [627.5483]
_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
[
  Hg  Hg0  4  0.2112  0.9975  0.1865  1.0
  P  P1  4  0.0858  0.9977  0.7079  1.0
  Se  Se2  4  0.0347  0.2401  0.2396  1.0
  Se  Se3  4  0.1223  0.7460  0.8937  1.0
  Se  Se4  4  0.2458  0.1368  0.6499  1.0
  Se  Se5  2  0.0000  0.7762  0.5000  1.0
]