data_[Sr12Tl4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.9312]
_cell_length_b [6.0792]
_cell_length_c [8.6687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sr3TlO]
_chemical_formula_sum '[Sr12 Tl4 O4]'
_cell_volume [697.5331]
_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  0.0222  0.4268  0.2631  1.0
  Sr  Sr1  4  0.2101  0.9362  0.8312  1.0
  Sr  Sr2  4  0.2119  0.9681  0.3751  1.0
  Tl  Tl3  2  0.0000  0.9076  0.0000  1.0
  Tl  Tl4  2  0.0000  0.9175  0.5000  1.0
  O  O5  4  0.1992  0.3696  0.3516  1.0
]