data_[Nd3Tl6Ga3Br18]
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
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1208]
_cell_length_b [8.1208]
_cell_length_c [20.7522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NdTl2GaBr6]
_chemical_formula_sum '[Nd3 Tl6 Ga3 Br18]'
_cell_volume [1185.1946]
_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
[
  Nd  Nd0  3  0.0000  0.0000  0.3214  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0240  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5304  1.0
  Ga  Ga3  3  0.0000  0.0000  0.8148  1.0
  Br  Br4  9  0.0308  0.6232  0.0764  1.0
  Br  Br5  9  0.0684  0.3372  0.9139  1.0
]