data_[Sc2Tl2Zn2Se6]
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
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8767]
_cell_length_b [3.9939]
_cell_length_c [9.7145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScTlZnSe3]
_chemical_formula_sum '[Sc2 Tl2 Zn2 Se6]'
_cell_volume [324.1536]
_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  0.3297  0.7500  0.8650  1.0
  Tl  Tl1  2  0.2156  0.2500  0.2290  1.0
  Zn  Zn2  2  0.0832  0.2500  0.6085  1.0
  Se  Se3  2  0.1167  0.2500  0.8695  1.0
  Se  Se4  2  0.2165  0.7500  0.5451  1.0
  Se  Se5  2  0.4687  0.7500  0.1551  1.0
]