data_[Sc2Tl10]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.0910]
_cell_length_b [3.5341]
_cell_length_c [8.4155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScTl5]
_chemical_formula_sum '[Sc2 Tl10]'
_cell_volume [344.3543]
_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  0.4870  0.5000  0.9716  1.0
  Tl  Tl1  2  0.0273  0.0000  0.5940  1.0
  Tl  Tl2  2  0.2024  0.5000  0.9601  1.0
  Tl  Tl3  2  0.2109  0.5000  0.3612  1.0
  Tl  Tl4  2  0.3154  0.0000  0.7081  1.0
  Tl  Tl5  2  0.4237  0.0000  0.2385  1.0
]