data_[Sc3Te1I7]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.3729]
_cell_length_b [8.3729]
_cell_length_c [7.4734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sc3TeI7]
_chemical_formula_sum '[Sc3 Te1 I7]'
_cell_volume [453.7288]
_cell_formula_units_Z [1]
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  3  0.1597  0.8403  0.7769  1.0
  Te  Te1  1  0.0000  0.0000  0.5531  1.0
  I  I2  3  0.0082  0.5041  0.5640  1.0
  I  I3  3  0.3256  0.1628  0.0090  1.0
  I  I4  1  0.3333  0.6667  0.0124  1.0
]