data_[La12Ge12Br8]
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/m]
_cell_length_a [18.8751]
_cell_length_b [4.3855]
_cell_length_c [11.0415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3Ge3Br2]
_chemical_formula_sum '[La12 Ge12 Br8]'
_cell_volume [904.7298]
_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
[
  La  La0  4  0.0304  0.5000  0.8310  1.0
  La  La1  4  0.1122  0.5000  0.4883  1.0
  La  La2  4  0.1776  0.5000  0.1468  1.0
  Ge  Ge3  4  0.0233  0.0000  0.6158  1.0
  Ge  Ge4  4  0.0681  0.0000  0.0443  1.0
  Ge  Ge5  4  0.0931  0.0000  0.2802  1.0
  Br  Br6  4  0.2004  0.5000  0.8701  1.0
  Br  Br7  4  0.2247  0.0000  0.6088  1.0
]