data_[Na4La8Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  La  1.1000  1.9500  1.1720
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [9.1826]
_cell_length_b [9.6012]
_cell_length_c [10.2033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [NaLa2Br4]
_chemical_formula_sum '[Na4 La8 Br16]'
_cell_volume [899.5630]
_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
[
  Na  Na0  2  0.0000  0.0000  0.6799  1.0
  Na  Na1  2  0.0000  0.5000  0.0201  1.0
  La  La2  4  0.0000  0.2800  0.4002  1.0
  La  La3  4  0.2264  0.5000  0.6042  1.0
  Br  Br4  4  0.0000  0.2032  0.0938  1.0
  Br  Br5  4  0.0000  0.2945  0.7043  1.0
  Br  Br6  4  0.1989  0.0000  0.4204  1.0
  Br  Br7  4  0.2141  0.5000  0.3021  1.0
]