data_[Fe2Se2Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.8617]
_cell_length_b [6.7538]
_cell_length_c [14.7351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [FeSeBr7]
_chemical_formula_sum '[Fe2 Se2 Br14]'
_cell_volume [668.8650]
_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
[
  Fe  Fe0  2  0.4464  0.4985  0.8598  1.0
  Se  Se1  2  0.1534  0.0850  0.6964  1.0
  Br  Br2  2  0.1193  0.3884  0.8589  1.0
  Br  Br3  2  0.2782  0.1254  0.0926  1.0
  Br  Br4  2  0.4722  0.1549  0.3667  1.0
  Br  Br5  2  0.5162  0.3768  0.7189  1.0
  Br  Br6  2  0.6650  0.3573  0.9874  1.0
  Br  Br7  2  0.8941  0.1087  0.2366  1.0
  Br  Br8  2  0.9585  0.3092  0.5898  1.0
]