data_[P2Se2Cl14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2108]
_cell_length_b [8.3219]
_cell_length_c [10.5737]
_cell_angle_alpha [90.5271]
_cell_angle_beta [102.7976]
_cell_angle_gamma [94.3921]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PSeCl7]
_chemical_formula_sum '[P2 Se2 Cl14]'
_cell_volume [702.2223]
_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
[
  P  P0  1  0.2438  0.3769  0.5594  1.0
  P  P1  1  0.4279  0.8553  0.1347  1.0
  Se  Se2  1  0.8407  0.0605  0.5705  1.0
  Se  Se3  1  0.9846  0.5323  0.0776  1.0
  Cl  Cl4  1  0.0089  0.0648  0.7621  1.0
  Cl  Cl5  1  0.0445  0.9830  0.4611  1.0
  Cl  Cl6  1  0.1771  0.8902  0.1355  1.0
  Cl  Cl7  1  0.2316  0.4589  0.0176  1.0
  Cl  Cl8  1  0.2789  0.4144  0.3737  1.0
  Cl  Cl9  1  0.3488  0.5923  0.6501  1.0
  Cl  Cl10  1  0.4336  0.9141  0.9470  1.0
  Cl  Cl11  1  0.5403  0.0669  0.2321  1.0
  Cl  Cl12  1  0.6245  0.1797  0.6457  1.0
  Cl  Cl13  1  0.7175  0.8164  0.5639  1.0
  Cl  Cl14  1  0.7806  0.6364  0.1751  1.0
  Cl  Cl15  1  0.8677  0.6053  0.8830  1.0
  Cl  Cl16  1  0.8765  0.2840  0.0744  1.0
  Cl  Cl17  1  0.9890  0.4190  0.5318  1.0
]