data_[Sc2Tl6Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.0807]
_cell_length_b [8.1977]
_cell_length_c [18.1931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sc(TlSe)3]
_chemical_formula_sum '[Sc2 Tl6 Se6]'
_cell_volume [1205.1736]
_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  0.2823  0.0000  0.5695  1
  Tl  Tl1  4  0.0127  0.2041  0.4071  1
  Tl  Tl2  2  0.2472  0.5000  0.5182  1
  Se  Se3  4  0.0429  0.2394  0.5826  1
  Se  Se4  2  0.3239  0.0000  0.4327  1
]