data_[Ca12Tl4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3768]
_cell_length_b [11.3323]
_cell_length_c [13.6474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3TlO5]
_chemical_formula_sum '[Ca12 Tl4 O20]'
_cell_volume [522.2384]
_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
[
  Ca  Ca0  8  0.0000  0.2710  0.6133  1.0
  Ca  Ca1  4  0.0000  0.4723  0.2500  1.0
  Tl  Tl2  4  0.0000  0.0000  0.0000  1.0
  O  O3  8  0.0000  0.0843  0.1448  1.0
  O  O4  8  0.0000  0.3610  0.0477  1.0
  O  O5  4  0.0000  0.1665  0.7500  1.0
]