data_[Nd1Tl1Hg2Br8]
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
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9391]
_cell_length_b [8.1514]
_cell_length_c [9.6971]
_cell_angle_alpha [110.6573]
_cell_angle_beta [91.4645]
_cell_angle_gamma [96.6169]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdTl(HgBr4)2]
_chemical_formula_sum '[Nd1 Tl1 Hg2 Br8]'
_cell_volume [508.5259]
_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
[
  Nd  Nd0  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg2  2  0.4319  0.2654  0.3035  1.0
  Br  Br3  2  0.1766  0.8055  0.7296  1.0
  Br  Br4  2  0.2312  0.8778  0.1842  1.0
  Br  Br5  2  0.3079  0.3087  0.0657  1.0
  Br  Br6  2  0.3958  0.3089  0.5745  1.0
]