data_[La6Sb4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5811]
_cell_length_b [6.4307]
_cell_length_c [13.6370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La3Sb2Br]
_chemical_formula_sum '[La6 Sb4 Br2]'
_cell_volume [401.7451]
_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  0.0000  0.5000  0.1730  1.0
  La  La1  2  0.0000  0.5000  0.5000  1.0
  Sb  Sb2  4  0.0000  0.0000  0.1651  1.0
  Br  Br3  2  0.0000  0.0000  0.5000  1.0
]