data_[Nd12Sb4Te6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7354]
_cell_length_b [4.5301]
_cell_length_c [9.0360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Sb2Te3I]
_chemical_formula_sum '[Nd12 Sb4 Te6 I2]'
_cell_volume [787.7782]
_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  0.0063  0.0000  0.2765  1
  Nd  Nd1  4  0.1686  0.5000  0.5798  1
  Nd  Nd2  4  0.1792  0.5000  0.0992  1
  Sb  Sb3  4  0.1675  0.0000  0.3331  1
  Te  Te4  4  0.1588  0.0000  0.8353  1
  Te  Te5  2  0.0000  0.5000  0.5000  1
  I  I6  2  0.0000  0.5000  0.0000  1
]