data_[Y12Ge2Sb4Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0038]
_cell_length_b [4.3448]
_cell_length_c [8.7672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6GeSb2Te3]
_chemical_formula_sum '[Y12 Ge2 Sb4 Te6]'
_cell_volume [703.7562]
_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
[
  Y  Y0  4  0.0007  0.0000  0.2244  1.0
  Y  Y1  4  0.1549  0.5000  0.0826  1.0
  Y  Y2  4  0.1677  0.5000  0.5768  1.0
  Ge  Ge3  2  0.0000  0.5000  0.0000  1.0
  Sb  Sb4  4  0.1665  0.0000  0.3328  1.0
  Te  Te5  4  0.1700  0.0000  0.8346  1.0
  Te  Te6  2  0.0000  0.5000  0.5000  1.0
]