data_[Sr8Sc4Tl4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [Cmc2_1]
_cell_length_a [3.5524]
_cell_length_b [14.1943]
_cell_length_c [10.8054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2ScTlO5]
_chemical_formula_sum '[Sr8 Sc4 Tl4 O20]'
_cell_volume [544.8533]
_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
[
  Sr  Sr0  4  0.0000  0.1049  0.6886  1.0
  Sr  Sr1  4  0.0000  0.1361  0.2863  1.0
  Sc  Sc2  4  0.0000  0.4727  0.4637  1.0
  Tl  Tl3  4  0.0000  0.2232  0.0104  1.0
  O  O4  4  0.0000  0.0536  0.0458  1.0
  O  O5  4  0.0000  0.2790  0.6559  1.0
  O  O6  4  0.0000  0.3142  0.3818  1.0
  O  O7  4  0.0000  0.3838  0.0059  1.0
  O  O8  4  0.0000  0.4966  0.7855  1.0
]