data_[La24As3P9Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5854]
_cell_length_b [8.5854]
_cell_length_c [21.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La8AsP3Br4]
_chemical_formula_sum '[La24 As3 P9 Br12]'
_cell_volume [1401.0869]
_cell_formula_units_Z [3]
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  18  0.0092  0.5046  0.7632  1
  La  La1  6  0.0000  0.0000  0.2358  1
  As  As2  3  0.0000  0.0000  0.5000  1
  P  P3  9  0.0000  0.5000  0.5000  1
  Br  Br4  9  0.0000  0.5000  0.0000  1
  Br  Br5  3  -0.0000  -0.0000  0.0000  1
]