data_[Sn6Se2Cl6F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1103]
_cell_length_b [9.3071]
_cell_length_c [19.8297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [112.4818]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sn6Se2Cl6F]
_chemical_formula_sum '[Sn6 Se2 Cl6 F1]'
_cell_volume [1553.5752]
_cell_formula_units_Z [1]
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
[
  Sn  Sn0  1  0.0650  0.4550  0.4304  1
  Sn  Sn1  1  0.2549  0.8928  0.4433  1
  Sn  Sn2  1  0.3472  0.3287  0.5597  1
  Sn  Sn3  1  0.6399  0.7176  0.4626  1
  Sn  Sn4  1  0.6728  0.1268  0.5703  1
  Sn  Sn5  1  0.9479  0.5881  0.5620  1
  Se  Se6  1  0.3266  0.6450  0.5043  1
  Se  Se7  1  0.6569  0.3952  0.5072  1
  Cl  Cl8  1  0.1227  0.6822  0.3412  1
  Cl  Cl9  1  0.2434  0.2375  0.4411  1
  Cl  Cl10  1  0.3185  0.0287  0.5800  1
  Cl  Cl11  1  0.6733  0.0282  0.4465  1
  Cl  Cl12  1  0.7269  0.7933  0.5827  1
  Cl  Cl13  1  0.9858  0.2883  0.5848  1
  F  F14  1  0.0183  0.7924  0.4841  1
]