data_[Sc4Tl5Cu2]
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 [P2/m]
_cell_length_a [7.6637]
_cell_length_b [3.4174]
_cell_length_c [9.3665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sc4Tl5Cu2]
_chemical_formula_sum '[Sc4 Tl5 Cu2]'
_cell_volume [244.7937]
_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  2  0.1987  0.5000  0.8473  1.0
  Sc  Sc1  2  0.2084  0.5000  0.4273  1.0
  Tl  Tl2  2  0.1408  0.0000  0.1399  1.0
  Tl  Tl3  2  0.4548  0.0000  0.6610  1.0
  Tl  Tl4  1  0.5000  0.0000  0.0000  1.0
  Cu  Cu5  2  0.0752  0.0000  0.6253  1.0
]