data_[Sr4I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [9.3025]
_cell_length_b [9.3025]
_cell_length_c [7.1287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr2IBr3]
_chemical_formula_sum '[Sr4 I2 Br6]'
_cell_volume [534.2384]
_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
[
  Sr  Sr0  3  0.0000  0.5000  0.0000  1.0
  Sr  Sr1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.3333  0.6667  0.2686  1.0
  Br  Br3  6  0.1675  0.3350  0.7866  1.0
]