data_[Sc16Te4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6050]
_cell_length_b [13.9559]
_cell_length_c [6.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc4TeSe]
_chemical_formula_sum '[Sc16 Te4 Se4]'
_cell_volume [573.6209]
_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
[
  Sc  Sc0  8  0.0934  0.2169  0.0665  1
  Sc  Sc1  8  0.2403  0.5625  0.7664  1
  Te  Te2  4  0.0000  0.3902  0.7500  1
  Se  Se3  4  0.0000  0.0647  0.2500  1
]