data_[La6Mg6Ge6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4793]
_cell_length_b [4.4793]
_cell_length_c [42.3491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaMgGeBr]
_chemical_formula_sum '[La6 Mg6 Ge6 Br6]'
_cell_volume [735.8689]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0823  1.0
  Mg  Mg1  6  0.0000  0.0000  0.3112  1.0
  Ge  Ge2  6  0.0000  0.0000  0.3778  1.0
  Br  Br3  6  0.0000  0.0000  0.2091  1.0
]