data_[Sc12Ge2Te6As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6833]
_cell_length_b [4.0002]
_cell_length_c [8.1424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6GeTe3As2]
_chemical_formula_sum '[Sc12 Ge2 Te6 As4]'
_cell_volume [557.2458]
_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  0.0065  0.0000  0.2298  1.0
  Sc  Sc1  4  0.1579  0.5000  0.1009  1.0
  Sc  Sc2  4  0.1744  0.5000  0.5645  1.0
  Ge  Ge3  2  0.0000  0.5000  0.0000  1.0
  Te  Te4  4  0.1676  0.0000  0.8330  1.0
  Te  Te5  2  0.0000  0.5000  0.5000  1.0
  As  As6  4  0.1667  0.0000  0.3338  1.0
]