data_[La16Ge8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8314]
_cell_length_b [17.5963]
_cell_length_c [7.6756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2GeBr]
_chemical_formula_sum '[La16 Ge8 Br8]'
_cell_volume [977.6157]
_cell_formula_units_Z [8]
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
[
  La  La0  8  0.2183  0.0627  0.7295  1.0
  La  La1  8  0.2387  0.1879  0.2283  1.0
  Ge  Ge2  4  0.0000  0.0662  0.2500  1.0
  Ge  Ge3  4  0.0000  0.1914  0.7500  1.0
  Br  Br4  4  0.0000  0.3148  0.2500  1.0
  Br  Br5  4  0.0000  0.4395  0.7500  1.0
]