data_[Si12Sb12Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.0035]
_cell_length_b [6.5495]
_cell_length_c [12.1313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SiSbTe]
_chemical_formula_sum '[Si12 Sb12 Te12]'
_cell_volume [1224.6173]
_cell_formula_units_Z [12]
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
[
  Si  Si0  4  0.1688  0.0461  0.1373  1
  Si  Si1  4  0.3167  0.4452  0.8453  1
  Si  Si2  4  0.4783  0.4643  0.2239  1
  Sb  Sb3  4  0.1062  0.1908  0.2676  1
  Sb  Sb4  4  0.1342  0.2049  0.9064  1
  Sb  Sb5  4  0.3470  0.2297  0.0512  1
  Te  Te6  4  0.1708  0.3488  0.6283  1
  Te  Te7  4  0.3287  0.1626  0.3238  1
  Te  Te8  4  0.4492  0.3061  0.8662  1
]