data_[Sr4Fe12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.4295]
_cell_length_b [9.5697]
_cell_length_c [14.0577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sr(FeBr3)3]
_chemical_formula_sum '[Sr4 Fe12 Br36]'
_cell_volume [1961.0997]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  4  0.2426  0.2730  0.4953  1
  Fe  Fe1  4  0.1024  0.0804  0.6711  1
  Fe  Fe2  4  0.3983  0.3871  0.3366  1
  Fe  Fe3  4  0.4808  0.0905  0.2106  1
  Br  Br4  4  0.0525  0.1347  0.0453  1
  Br  Br5  4  0.1268  0.4532  0.9141  1
  Br  Br6  4  0.1557  0.0125  0.8738  1
  Br  Br7  4  0.2191  0.1902  0.6855  1
  Br  Br8  4  0.2726  0.4165  0.3280  1
  Br  Br9  4  0.3715  0.1612  0.2338  1
  Br  Br10  4  0.4073  0.4308  0.7300  1
  Br  Br11  4  0.4173  0.1126  0.5810  1
  Br  Br12  4  0.4707  0.2663  0.0727  1
]