data_[Sr12Ge4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3032]
_cell_length_b [6.4550]
_cell_length_c [13.7248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3GeBr2]
_chemical_formula_sum '[Sr12 Ge4 Br8]'
_cell_volume [824.1993]
_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  0.1048  0.2500  0.0756  1
  Sr  Sr1  4  0.1223  0.2500  0.7488  1
  Sr  Sr2  4  0.1585  0.2500  0.4327  1
  Ge  Ge3  4  0.1283  0.7500  0.0954  1
  Br  Br4  4  0.1149  0.7500  0.4232  1
  Br  Br5  4  0.1234  0.7500  0.7440  1
]