data_[Ge2Se6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P1]
_cell_length_a [6.8035]
_cell_length_b [7.1375]
_cell_length_c [7.8223]
_cell_angle_alpha [87.1629]
_cell_angle_beta [76.2484]
_cell_angle_gamma [77.8271]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GeSe3Br]
_chemical_formula_sum '[Ge2 Se6 Br2]'
_cell_volume [360.6632]
_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
[
  Ge  Ge0  1  0.1738  0.8050  0.7479  1
  Ge  Ge1  1  0.7439  0.2010  0.6369  1
  Se  Se2  1  0.0783  0.9455  0.4629  1
  Se  Se3  1  0.3183  0.1515  0.4232  1
  Se  Se4  1  0.3906  0.5513  0.8909  1
  Se  Se5  1  0.5299  0.9405  0.5951  1
  Se  Se6  1  0.6448  0.7207  0.9088  1
  Se  Se7  1  0.9676  0.5444  0.7455  1
  Br  Br8  1  0.6908  0.3798  0.3689  1
  Br  Br9  1  0.9699  0.0164  0.9838  1
]