data_[Sc2Sn2Te6]
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 [P2_1/m]
_cell_length_a [7.5274]
_cell_length_b [4.1465]
_cell_length_c [10.6390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScSnTe3]
_chemical_formula_sum '[Sc2 Sn2 Te6]'
_cell_volume [331.9031]
_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  2  0.0682  0.7500  0.8331  1.0
  Sn  Sn1  2  0.4344  0.7500  0.2032  1.0
  Te  Te2  2  0.0887  0.7500  0.3245  1.0
  Te  Te3  2  0.2398  0.2500  0.9991  1.0
  Te  Te4  2  0.3637  0.7500  0.6608  1.0
]