data_[Nd3Sc3Te6]
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 [R3m]
_cell_length_a [4.2088]
_cell_length_b [4.2088]
_cell_length_c [22.4907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdScTe2]
_chemical_formula_sum '[Nd3 Sc3 Te6]'
_cell_volume [345.0232]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5026  1.0
  Sc  Sc1  3  0.0000  0.0000  0.3299  1.0
  Te  Te2  3  0.0000  0.0000  0.7417  1.0
  Te  Te3  3  0.0000  0.0000  0.9258  1.0
]