data_[Na6S2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [17.9381]
_cell_length_b [9.2859]
_cell_length_c [8.6744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Na3SBr]
_chemical_formula_sum '[Na6 S2 Br2]'
_cell_volume [1444.9186]
_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
[
  Na  Na0  4  0.0819  0.3591  0.0570  1
  Na  Na1  2  0.0000  0.0720  0.7766  1
  S  S2  2  0.0000  0.1306  0.0711  1
  Br  Br3  2  0.0000  0.4359  0.7515  1
]