data_[Cs1Li2Nd1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5217]
_cell_length_b [7.9899]
_cell_length_c [8.0557]
_cell_angle_alpha [105.1841]
_cell_angle_beta [102.1439]
_cell_angle_gamma [117.5738]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsLi2NdBr6]
_chemical_formula_sum '[Cs1 Li2 Nd1 Br6]'
_cell_volume [381.7760]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.8824  0.4432  0.3401  1.0
  Li  Li1  1  0.1485  0.0499  0.0790  1.0
  Li  Li2  1  0.4461  0.1629  0.6673  1.0
  Nd  Nd3  1  0.3245  0.6535  0.9810  1.0
  Br  Br4  1  0.2372  0.9066  0.8013  1.0
  Br  Br5  1  0.2742  0.3712  0.6478  1.0
  Br  Br6  1  0.3408  0.9533  0.3102  1.0
  Br  Br7  1  0.3761  0.4448  0.2088  1.0
  Br  Br8  1  0.7798  0.9327  0.0897  1.0
  Br  Br9  1  0.8523  0.4051  0.8598  1.0
]