data_[Nd2Sc6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.1143]
_cell_length_b [4.2425]
_cell_length_c [12.4107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(ScTe2)3]
_chemical_formula_sum '[Nd2 Sc6 Te12]'
_cell_volume [601.7815]
_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  0.0505  0.7500  0.7021  1.0
  Sc  Sc1  2  0.1556  0.7500  0.0846  1.0
  Sc  Sc2  2  0.3182  0.2500  0.4976  1.0
  Sc  Sc3  2  0.4398  0.7500  0.8391  1.0
  Te  Te4  2  0.0846  0.2500  0.9107  1.0
  Te  Te5  2  0.1217  0.7500  0.4690  1.0
  Te  Te6  2  0.2018  0.2500  0.2488  1.0
  Te  Te7  2  0.2683  0.2500  0.7263  1.0
  Te  Te8  2  0.3897  0.7500  0.0592  1.0
  Te  Te9  2  0.4794  0.7500  0.6162  1.0
]