data_[Sc2Ge2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.3918]
_cell_length_b [3.9716]
_cell_length_c [10.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScGeTe3]
_chemical_formula_sum '[Sc2 Ge2 Te6]'
_cell_volume [310.9348]
_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  0.0640  0.7500  0.8376  1.0
  Ge  Ge1  2  0.4296  0.7500  0.2110  1.0
  Te  Te2  2  0.1117  0.7500  0.3300  1.0
  Te  Te3  2  0.2478  0.2500  0.0064  1.0
  Te  Te4  2  0.3687  0.7500  0.6672  1.0
]