data_[Sc6Tl2O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.5599]
_cell_length_b [4.2587]
_cell_length_c [9.5684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Sc3TlO]
_chemical_formula_sum '[Sc6 Tl2 O2]'
_cell_volume [185.8115]
_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  0.2500  0.0000  0.6286  1.0
  Sc  Sc1  2  0.2500  0.5000  0.3878  1.0
  Sc  Sc2  2  0.2500  0.5000  0.8752  1.0
  Tl  Tl3  2  0.2500  0.0000  0.1441  1.0
  O  O4  2  0.2500  0.5000  0.6289  1.0
]