data_[Sc12Tl4O4]
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 [C2/m]
_cell_length_a [11.2734]
_cell_length_b [4.2832]
_cell_length_c [8.6456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3TlO]
_chemical_formula_sum '[Sc12 Tl4 O4]'
_cell_volume [383.9696]
_cell_formula_units_Z [4]
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  0.2482  0.0000  0.3778  1.0
  Sc  Sc1  4  0.2484  0.0000  0.8689  1.0
  Sc  Sc2  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc3  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl4  4  0.0162  0.5000  0.7651  1.0
  O  O5  4  0.2022  0.0000  0.5975  1.0
]