data_[Sc4In4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0261]
_cell_length_b [7.7361]
_cell_length_c [13.8641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScInTe3]
_chemical_formula_sum '[Sc4 In4 Te12]'
_cell_volume [692.6262]
_cell_formula_units_Z [4]
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  0.3140  0.6808  0.2510  1
  In  In1  4  0.3398  0.1253  0.3944  1
  Te  Te2  4  0.0202  0.5141  0.7225  1
  Te  Te3  4  0.3238  0.1161  0.5998  1
  Te  Te4  4  0.4145  0.5931  0.6086  1
]