data_[Sn6P2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.9557]
_cell_length_b [3.9210]
_cell_length_c [17.0975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sn3PBr3]
_chemical_formula_sum '[Sn6 P2 Br6]'
_cell_volume [1471.8881]
_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  0.4084  0.0000  0.0134  1
  Sn  Sn1  2  0.5000  0.0000  0.6234  1
  P  P2  2  0.5000  0.0000  0.2122  1
  Br  Br3  4  0.3416  0.0000  0.4289  1
  Br  Br4  2  0.5000  0.0000  0.9019  1
]