data_[Nd4Tl2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9026]
_cell_length_b [9.3377]
_cell_length_c [7.5692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2TlBr8]
_chemical_formula_sum '[Nd4 Tl2 Br16]'
_cell_volume [824.6856]
_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
[
  Nd  Nd0  4  0.1829  0.5000  0.4529  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.1385  0.1902  0.3318  1
  Br  Br3  4  0.0566  0.5000  0.7464  1
  Br  Br4  4  0.2094  0.0000  0.8591  1
]