data_[Sr12Ge4I2Br6]
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
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.1705]
_cell_length_b [4.6848]
_cell_length_c [9.4464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr6Ge2IBr3]
_chemical_formula_sum '[Sr12 Ge4 I2 Br6]'
_cell_volume [874.8664]
_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  4  0.0168  0.0000  0.2688  1.0
  Sr  Sr1  4  0.1767  0.5000  0.5563  1.0
  Sr  Sr2  4  0.1768  0.5000  0.1238  1.0
  Ge  Ge3  4  0.1654  0.0000  0.3272  1.0
  I  I4  2  0.0000  0.5000  0.0000  1.0
  Br  Br5  4  0.1536  0.0000  0.8343  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]