data_[Ge4Te6Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [20.3323]
_cell_length_b [3.8758]
_cell_length_c [15.3079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Ge2Te3Br2]
_chemical_formula_sum '[Ge4 Te6 Br4]'
_cell_volume [1206.3373]
_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  4  0.4157  0.2272  0.1330  1
  Te  Te1  4  0.4017  0.7337  0.2491  1
  Te  Te2  2  0.5000  0.0000  0.9893  1
  Br  Br3  4  0.3689  0.6984  0.4877  1
]