data_[Na2Fe2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [18.5163]
_cell_length_b [8.8678]
_cell_length_c [6.1748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaFeBr3]
_chemical_formula_sum '[Na2 Fe2 Br6]'
_cell_volume [1013.8913]
_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  2  0.0000  0.1508  0.3315  1
  Fe  Fe1  2  0.0000  0.4425  0.7137  1
  Br  Br2  4  0.0950  0.4024  0.4100  1
  Br  Br3  2  0.0000  0.1734  0.8531  1
]