data_[Sc12Te18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3446]
_cell_length_b [20.6007]
_cell_length_c [20.6007]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc2Te3]
_chemical_formula_sum '[Sc12 Te18]'
_cell_volume [3066.9033]
_cell_formula_units_Z [6]
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  1  0.0074  0.1549  0.4544  1
  Sc  Sc1  1  0.1761  0.1358  0.7125  1
  Sc  Sc2  1  0.1762  0.9456  0.6757  1
  Sc  Sc3  1  0.2364  0.8678  0.4226  1
  Sc  Sc4  1  0.3131  0.9709  0.2819  1
  Sc  Sc5  1  0.4129  0.1582  0.5503  1
  Sc  Sc6  1  0.4416  0.7206  0.2926  1
  Sc  Sc7  1  0.6235  0.8795  0.3126  1
  Sc  Sc8  1  0.6443  0.1344  0.7452  1
  Sc  Sc9  1  0.7790  0.2147  0.6495  1
  Sc  Sc10  1  0.8638  0.7807  0.3853  1
  Sc  Sc11  1  0.9404  0.9801  0.5615  1
  Te  Te12  1  0.0246  0.8316  0.5352  1
  Te  Te13  1  0.0520  0.0618  0.3027  1
  Te  Te14  1  0.0633  0.1264  0.5765  1
  Te  Te15  1  0.1454  0.6948  0.3357  1
  Te  Te16  1  0.2552  0.2539  0.5134  1
  Te  Te17  1  0.2878  0.9892  0.5800  1
  Te  Te18  1  0.2940  0.8195  0.2585  1
  Te  Te19  1  0.3808  0.0682  0.7823  1
  Te  Te20  1  0.4124  0.0022  0.4237  1
  Te  Te21  1  0.4425  0.2379  0.7193  1
  Te  Te22  1  0.5451  0.8161  0.4414  1
  Te  Te23  1  0.6187  0.9421  0.2222  1
  Te  Te24  1  0.6589  0.0651  0.5881  1
  Te  Te25  1  0.7054  0.2270  0.5245  1
  Te  Te26  1  0.7446  0.7217  0.2351  1
  Te  Te27  1  0.9120  0.0338  0.7278  1
  Te  Te28  1  0.9130  0.2413  0.7891  1
  Te  Te29  1  0.9312  0.9242  0.4003  1
]