data_[Nd1Tl3]
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
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [17.9188]
_cell_length_b [6.0168]
_cell_length_c [17.9188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [NdTl3]
_chemical_formula_sum '[Nd1 Tl3]'
_cell_volume [1673.0742]
_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  0.5000  0.9099  0.0000  1
  Tl  Tl1  2  0.3389  0.2250  0.8354  1
  Tl  Tl2  1  0.5000  0.4044  0.0000  1
]