data_[Ba24Ge3Se9Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.5506]
_cell_length_b [9.5506]
_cell_length_c [23.5087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba8GeSe3Br4]
_chemical_formula_sum '[Ba24 Ge3 Se9 Br12]'
_cell_volume [1857.0534]
_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  18  0.0073  0.5037  0.7419  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2578  1.0
  Ge  Ge2  3  0.0000  0.0000  0.0000  1.0
  Se  Se3  9  0.0000  0.5000  0.0000  1.0
  Br  Br4  9  0.0000  0.5000  0.5000  1.0
  Br  Br5  3  -0.0000  -0.0000  0.5000  1.0
]