data_[Sc6Te6]
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 [Cm]
_cell_length_a [10.7205]
_cell_length_b [3.8280]
_cell_length_c [7.7053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScTe]
_chemical_formula_sum '[Sc6 Te6]'
_cell_volume [296.9589]
_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  2  0.1268  0.5000  0.7209  1
  Sc  Sc1  2  0.2055  0.5000  0.3320  1
  Sc  Sc2  2  0.4317  0.5000  0.0009  1
  Te  Te3  2  0.0099  0.0000  0.3994  1
  Te  Te4  2  0.2181  0.0000  0.0429  1
  Te  Te5  2  0.3413  0.0000  0.6706  1
]