data_[Nd12Tl2Si4Te6]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.4491]
_cell_length_b [4.3795]
_cell_length_c [9.0303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6TlSi2Te3]
_chemical_formula_sum '[Nd12 Tl2 Si4 Te6]'
_cell_volume [744.3392]
_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  0.0084  0.0000  0.2584  1
  Nd  Nd1  4  0.1693  0.5000  0.1051  1
  Nd  Nd2  4  0.1733  0.5000  0.5671  1
  Tl  Tl3  2  0.0000  0.5000  0.0000  1
  Si  Si4  4  0.1673  0.0000  0.3338  1
  Te  Te5  4  0.1642  0.0000  0.8317  1
  Te  Te6  2  0.0000  0.5000  0.5000  1
]