data_[Sr18La10Br66]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  La  1.1000  1.9500  1.1720
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.9764]
_cell_length_b [12.0177]
_cell_length_c [22.8469]
_cell_angle_alpha [99.5703]
_cell_angle_beta [100.0414]
_cell_angle_gamma [109.1026]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr9La5Br33]
_chemical_formula_sum '[Sr18 La10 Br66]'
_cell_volume [2970.2290]
_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
[
  Sr  Sr0  2  0.0717  0.2460  0.5632  1
  Sr  Sr1  2  0.0776  0.7518  0.0703  1
  Sr  Sr2  2  0.1325  0.7342  0.6619  1
  Sr  Sr3  2  0.1338  0.2213  0.1577  1
  Sr  Sr4  2  0.2387  0.6453  0.8792  1
  Sr  Sr5  2  0.2449  0.1330  0.3783  1
  Sr  Sr6  2  0.3185  0.5979  0.4599  1
  Sr  Sr7  2  0.3193  0.0892  0.9689  1
  Sr  Sr8  2  0.4738  0.0206  0.1937  1
  La  La9  2  0.1429  0.6473  0.2662  1
  La  La10  2  0.1781  0.1401  0.7655  1
  La  La11  2  0.3728  0.5439  0.0730  1
  La  La12  2  0.3805  0.0444  0.5860  1
  La  La13  2  0.4635  0.5400  0.6864  1
  Br  Br14  2  0.0234  0.6269  0.7762  1
  Br  Br15  2  0.0367  0.1243  0.2758  1
  Br  Br16  2  0.0514  0.5664  0.3748  1
  Br  Br17  2  0.0554  0.8510  0.3278  1
  Br  Br18  2  0.0588  0.0724  0.8761  1
  Br  Br19  2  0.0800  0.3576  0.8252  1
  Br  Br20  2  0.1134  0.8161  0.9397  1
  Br  Br21  2  0.1228  0.3188  0.4369  1
  Br  Br22  2  0.1437  0.5308  0.9809  1
  Br  Br23  2  0.1541  0.0408  0.4858  1
  Br  Br24  2  0.1565  0.0088  0.6358  1
  Br  Br25  2  0.1761  0.5414  0.1425  1
  Br  Br26  2  0.1868  0.7734  0.5235  1
  Br  Br27  2  0.1963  0.2804  0.0291  1
  Br  Br28  2  0.2286  0.8615  0.2129  1
  Br  Br29  2  0.2440  0.5348  0.5915  1
  Br  Br30  2  0.2445  0.0392  0.0934  1
  Br  Br31  2  0.2455  0.3576  0.7083  1
  Br  Br32  2  0.2621  0.9533  0.8065  1
  Br  Br33  2  0.2931  0.4970  0.3097  1
  Br  Br34  2  0.3405  0.6852  0.7622  1
  Br  Br35  2  0.3446  0.8134  0.3753  1
  Br  Br36  2  0.3453  0.2022  0.2630  1
  Br  Br37  2  0.3553  0.2938  0.8838  1
  Br  Br38  2  0.3756  0.7953  0.0817  1
  Br  Br39  2  0.3945  0.3039  0.5879  1
  Br  Br40  2  0.4128  0.8811  0.6648  1
  Br  Br41  2  0.4260  0.4335  0.1787  1
  Br  Br42  2  0.4449  0.8940  0.9277  1
  Br  Br43  2  0.4469  0.1858  0.7397  1
  Br  Br44  2  0.4472  0.3911  0.4266  1
  Br  Br45  2  0.4690  0.6141  0.9617  1
  Br  Br46  2  0.4773  0.1216  0.4713  1
]