data_[Sc3Tl1Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.0627]
_cell_length_b [5.0627]
_cell_length_c [8.2449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sc3TlCu8]
_chemical_formula_sum '[Sc3 Tl1 Cu8]'
_cell_volume [183.0100]
_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  1  0.0000  0.0000  0.9291  1
  Sc  Sc1  1  0.6667  0.3333  0.0651  1
  Sc  Sc2  1  0.6667  0.3333  0.4443  1
  Tl  Tl3  1  0.0000  0.0000  0.5544  1
  Cu  Cu4  3  0.1649  0.3299  0.2441  1
  Cu  Cu5  3  0.5018  0.0036  0.7573  1
  Cu  Cu6  1  0.3333  0.6667  0.0027  1
  Cu  Cu7  1  0.3333  0.6667  0.5002  1
]