data_[Nd4Sc4Te12]
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 [Pnma]
_cell_length_a [9.5209]
_cell_length_b [4.2980]
_cell_length_c [14.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdScTe3]
_chemical_formula_sum '[Nd4 Sc4 Te12]'
_cell_volume [611.2354]
_cell_formula_units_Z [4]
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  0.0515  0.7500  0.3266  1
  Sc  Sc1  4  0.1663  0.2500  0.0450  1
  Te  Te2  4  0.0043  0.2500  0.8850  1
  Te  Te3  4  0.1486  0.2500  0.4779  1
  Te  Te4  4  0.2004  0.7500  0.7188  1
]