data_[Bi8Se16Cl28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6142]
_cell_length_b [11.8864]
_cell_length_c [13.7211]
_cell_angle_alpha [75.6808]
_cell_angle_beta [85.7871]
_cell_angle_gamma [67.9466]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi2Se4Cl7]
_chemical_formula_sum '[Bi8 Se16 Cl28]'
_cell_volume [1554.2550]
_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
[
  Bi  Bi0  2  0.0012  0.8309  0.3066  1
  Bi  Bi1  2  0.2126  0.9585  0.0039  1
  Bi  Bi2  2  0.3222  0.9416  0.5087  1
  Bi  Bi3  2  0.3600  0.1578  0.1826  1
  Se  Se4  2  0.0626  0.5146  0.8019  1
  Se  Se5  2  0.1280  0.6017  0.9167  1
  Se  Se6  2  0.1446  0.6174  0.6567  1
  Se  Se7  2  0.2536  0.4529  0.5770  1
  Se  Se8  2  0.3593  0.4692  0.9198  1
  Se  Se9  2  0.3958  0.3040  0.7118  1
  Se  Se10  2  0.4083  0.5814  0.7637  1
  Se  Se11  2  0.4606  0.5823  0.3133  1
  Cl  Cl12  2  0.0244  0.9354  0.8876  1
  Cl  Cl13  2  0.0948  0.5927  0.3400  1
  Cl  Cl14  2  0.1303  0.2037  0.5289  1
  Cl  Cl15  2  0.1696  0.9027  0.6612  1
  Cl  Cl16  2  0.1717  0.1210  0.3027  1
  Cl  Cl17  2  0.1901  0.7608  0.1233  1
  Cl  Cl18  2  0.2015  0.2282  0.0273  1
  Cl  Cl19  2  0.2015  0.1504  0.8028  1
  Cl  Cl20  2  0.2345  0.7905  0.4270  1
  Cl  Cl21  2  0.2949  0.3914  0.1769  1
  Cl  Cl22  2  0.3971  0.7989  0.9123  1
  Cl  Cl23  2  0.4235  0.9193  0.1282  1
  Cl  Cl24  2  0.4668  0.0109  0.6298  1
  Cl  Cl25  2  0.4846  0.2725  0.4270  1
]