data_[Sr1Tl1Fe2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.9652]
_cell_length_b [6.9652]
_cell_length_c [10.3611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [SrTl(FeBr4)2]
_chemical_formula_sum '[Sr1 Tl1 Fe2 Br8]'
_cell_volume [435.3140]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  2  0.3333  0.6667  0.2372  1.0
  Br  Br3  6  0.0017  0.6632  0.3086  1.0
  Br  Br4  2  0.3333  0.6667  0.0103  1.0
]