data_[Sc12Tl2Se6]
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 [P2_1/m]
_cell_length_a [11.2975]
_cell_length_b [3.8230]
_cell_length_c [11.6627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc6TlSe3]
_chemical_formula_sum '[Sc12 Tl2 Se6]'
_cell_volume [453.5464]
_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  0.0739  0.7500  0.9210  1
  Sc  Sc1  2  0.0959  0.2500  0.4616  1
  Sc  Sc2  2  0.2132  0.7500  0.2780  1
  Sc  Sc3  2  0.2881  0.7500  0.7533  1
  Sc  Sc4  2  0.3625  0.2500  0.0067  1
  Sc  Sc5  2  0.4497  0.2500  0.5879  1
  Tl  Tl6  2  0.0790  0.2500  0.7303  1
  Se  Se7  2  0.1760  0.2500  0.1013  1
  Se  Se8  2  0.2734  0.7500  0.5235  1
  Se  Se9  2  0.4770  0.2500  0.8366  1
]