data_[Sc2Cu4Te6]
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 [P2_1/m]
_cell_length_a [7.6815]
_cell_length_b [4.0080]
_cell_length_c [10.8876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScCu2Te3]
_chemical_formula_sum '[Sc2 Cu4 Te6]'
_cell_volume [321.3828]
_cell_formula_units_Z [2]
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  0.2121  0.2500  0.7028  1.0
  Cu  Cu1  2  0.0460  0.2500  0.4257  1.0
  Cu  Cu2  2  0.4183  0.7500  0.9178  1.0
  Te  Te3  2  0.0566  0.7500  0.8264  1.0
  Te  Te4  2  0.2675  0.7500  0.5068  1.0
  Te  Te5  2  0.4149  0.7500  0.1580  1.0
]