data_[Na2Sc1Tl1O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [P2/m]
_cell_length_a [5.7419]
_cell_length_b [3.2811]
_cell_length_c [5.8999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2ScTlO4]
_chemical_formula_sum '[Na2 Sc1 Tl1 O4]'
_cell_volume [104.8227]
_cell_formula_units_Z [1]
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
[
  Na  Na0  1  0.0000  0.5000  0.5000  1.0
  Na  Na1  1  0.5000  0.0000  0.5000  1.0
  Sc  Sc2  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  1  0.5000  0.5000  0.0000  1.0
  O  O4  2  0.2158  0.5000  0.2104  1.0
  O  O5  2  0.2426  0.0000  0.7813  1.0
]