data_[Sc12Tl2P4Se6]
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
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9617]
_cell_length_b [3.8316]
_cell_length_c [7.9331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6TlP2Se3]
_chemical_formula_sum '[Sc12 Tl2 P4 Se6]'
_cell_volume [501.7741]
_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  4  0.0073  0.0000  0.2698  1.0
  Sc  Sc1  4  0.1738  0.5000  0.1085  1.0
  Sc  Sc2  4  0.1738  0.5000  0.5710  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1682  0.0000  0.3372  1.0
  Se  Se5  4  0.1641  0.0000  0.8321  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]