data_[La12Ge6Se4Br2]
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
  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 [19.1872]
_cell_length_b [4.4195]
_cell_length_c [8.8337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Ge3Se2Br]
_chemical_formula_sum '[La12 Ge6 Se4 Br2]'
_cell_volume [729.9884]
_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
[
  La  La0  4  0.0020  0.0000  0.7321  1.0
  La  La1  4  0.1648  0.5000  0.5888  1.0
  La  La2  4  0.1734  0.5000  0.0798  1.0
  Ge  Ge3  4  0.1645  0.0000  0.8337  1.0
  Ge  Ge4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  4  0.1663  0.0000  0.3320  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]