data_[Ca6Nd4Sc2Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [C2/m]
_cell_length_a [19.5291]
_cell_length_b [4.3882]
_cell_length_c [8.9970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Nd2ScTe6]
_chemical_formula_sum '[Ca6 Nd4 Sc2 Te12]'
_cell_volume [745.6102]
_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
[
  Ca  Ca0  4  0.1701  0.0000  0.8364  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Nd  Nd2  4  0.1681  0.0000  0.3373  1.0
  Sc  Sc3  2  0.0000  0.5000  0.0000  1.0
  Te  Te4  4  0.0018  0.0000  0.7666  1.0
  Te  Te5  4  0.1600  0.5000  0.0770  1.0
  Te  Te6  4  0.1642  0.5000  0.5896  1.0
]