data_[Sn14Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.1555]
_cell_length_b [16.2880]
_cell_length_c [21.5129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sn7Br6]
_chemical_formula_sum '[Sn14 Br12]'
_cell_volume [2507.2963]
_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
[
  Sn  Sn0  4  0.0492  0.2258  0.5080  1
  Sn  Sn1  4  0.2583  0.4138  0.5125  1
  Sn  Sn2  4  0.3525  0.9046  0.5475  1
  Sn  Sn3  2  0.0143  0.0000  0.3257  1
  Br  Br4  4  0.0076  0.2759  0.6272  1
  Br  Br5  4  0.3080  0.3780  0.3681  1
  Br  Br6  2  0.2686  0.0000  0.4206  1
  Br  Br7  2  0.2980  0.5000  0.6276  1
]