data_[Nd12In2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.6612]
_cell_length_b [4.2009]
_cell_length_c [13.2026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd6InTe3]
_chemical_formula_sum '[Nd12 In2 Te6]'
_cell_volume [676.8516]
_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  2  0.0777  0.2500  0.8914  1.0
  Nd  Nd1  2  0.1192  0.7500  0.4656  1.0
  Nd  Nd2  2  0.1994  0.2500  0.2530  1.0
  Nd  Nd3  2  0.2561  0.2500  0.7128  1.0
  Nd  Nd4  2  0.3972  0.7500  0.0926  1.0
  Nd  Nd5  2  0.4953  0.7500  0.6475  1.0
  In  In6  2  0.0440  0.7500  0.6914  1.0
  Te  Te7  2  0.1504  0.7500  0.0701  1.0
  Te  Te8  2  0.3308  0.2500  0.4985  1.0
  Te  Te9  2  0.4118  0.7500  0.8556  1.0
]