data_[Nd12Tl2Si4I6]
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
  Si  1.9000  1.1000  0.5400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.9573]
_cell_length_b [4.3239]
_cell_length_c [9.3614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6TlSi2I3]
_chemical_formula_sum '[Nd12 Tl2 Si4 I6]'
_cell_volume [777.4815]
_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  0.0167  0.0000  0.2473  1.0
  Nd  Nd1  4  0.1635  0.5000  0.1290  1.0
  Nd  Nd2  4  0.1794  0.5000  0.5603  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Si  Si4  4  0.1683  0.0000  0.3414  1.0
  I  I5  4  0.1652  0.0000  0.8344  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]