data_[Sc16Sn4Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2274]
_cell_length_b [4.8640]
_cell_length_c [6.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8Sn2Te]
_chemical_formula_sum '[Sc16 Sn4 Te2]'
_cell_volume [524.4917]
_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
[
  Sc  Sc0  4  0.0345  0.0000  0.7405  1.0
  Sc  Sc1  4  0.0926  0.5000  0.4399  1.0
  Sc  Sc2  4  0.1636  0.5000  0.9132  1.0
  Sc  Sc3  4  0.2187  0.0000  0.6463  1.0
  Sn  Sn4  4  0.1660  0.0000  0.1861  1.0
  Te  Te5  2  0.0000  0.5000  0.0000  1.0
]