data_[Ba3Sr3In6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.2648]
_cell_length_b [8.2648]
_cell_length_c [21.3793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaSr(InBr3)2]
_chemical_formula_sum '[Ba3 Sr3 In6 Br18]'
_cell_volume [1264.7032]
_cell_formula_units_Z [3]
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
[
  Ba  Ba0  3  0.0000  0.0000  0.4986  1
  Sr  Sr1  3  0.0000  0.0000  0.9960  1
  In  In2  3  0.0000  0.0000  0.2936  1
  In  In3  3  0.0000  0.0000  0.7920  1
  Br  Br4  9  0.0552  0.7058  0.0650  1
  Br  Br5  9  0.0611  0.3734  0.5673  1
]