data_[Sc4Cu8Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.8556]
_cell_length_b [4.0339]
_cell_length_c [7.4400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScCu2Te3]
_chemical_formula_sum '[Sc4 Cu8 Te12]'
_cell_volume [619.2280]
_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  0.1503  0.5000  0.0454  1.0
  Cu  Cu1  4  0.0456  0.0000  0.1478  1.0
  Cu  Cu2  4  0.2110  0.5000  0.4220  1.0
  Te  Te3  4  0.0805  0.0000  0.8227  1.0
  Te  Te4  4  0.0844  0.5000  0.3610  1.0
  Te  Te5  4  0.2478  0.5000  0.7750  1.0
]