data_[In10Cu2Te16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.9487]
_cell_length_b [12.6128]
_cell_length_c [9.0171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [In5CuTe8]
_chemical_formula_sum '[In10 Cu2 Te16]'
_cell_volume [1017.7319]
_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
[
  In  In0  4  0.2397  0.2501  0.2431  1.0
  In  In1  2  0.0000  0.0100  0.5000  1.0
  In  In2  2  0.0000  0.4905  0.0000  1.0
  In  In3  2  0.0000  0.5002  0.5000  1.0
  Cu  Cu4  2  0.0000  0.0006  0.0000  1.0
  Te  Te5  4  0.0211  0.1255  0.7682  1.0
  Te  Te6  4  0.0216  0.6372  0.2477  1.0
  Te  Te7  4  0.2313  0.8739  0.0161  1.0
  Te  Te8  4  0.2478  0.8628  0.4779  1.0
]