data_[Ge4Se4Br4]
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 [C2/m]
_cell_length_a [13.4799]
_cell_length_b [4.7664]
_cell_length_c [6.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GeSeBr]
_chemical_formula_sum '[Ge4 Se4 Br4]'
_cell_volume [412.3755]
_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
[
  Ge  Ge0  4  0.1675  0.5000  0.0056  1
  Se  Se1  4  0.1431  0.0000  0.8487  1
  Br  Br2  4  0.0937  0.5000  0.2978  1
]