data_[Sc2Tl10Se8]
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 [C2/m]
_cell_length_a [18.7129]
_cell_length_b [4.1484]
_cell_length_c [8.6102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScTl5Se4]
_chemical_formula_sum '[Sc2 Tl10 Se8]'
_cell_volume [631.5001]
_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  0.0000  0.5000  0.0000  1
  Tl  Tl1  4  0.1576  0.0000  0.7987  1
  Tl  Tl2  4  0.1876  0.0000  0.3157  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  Se  Se4  4  0.0210  0.0000  0.2264  1
  Se  Se5  4  0.1532  0.5000  0.0438  1
]