data_[Ca6Tl8O18]
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 [Cm]
_cell_length_a [11.3019]
_cell_length_b [3.3961]
_cell_length_c [12.4549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca3Tl4O9]
_chemical_formula_sum '[Ca6 Tl8 O18]'
_cell_volume [465.9917]
_cell_formula_units_Z [2]
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  2  0.0461  0.5000  0.2883  1.0
  Ca  Ca1  2  0.2423  0.0000  0.8717  1.0
  Ca  Ca2  2  0.4497  0.0000  0.7092  1.0
  Tl  Tl3  2  0.0033  0.0000  0.9977  1.0
  Tl  Tl4  2  0.1472  0.0000  0.5635  1.0
  Tl  Tl5  2  0.2637  0.5000  0.1267  1.0
  Tl  Tl6  2  0.3458  0.5000  0.4378  1.0
  O  O7  2  0.0923  0.0000  0.7161  1.0
  O  O8  2  0.1266  0.0000  0.1620  1.0
  O  O9  2  0.1392  0.5000  0.9550  1.0
  O  O10  2  0.1876  0.0000  0.3979  1.0
  O  O11  2  0.3048  0.5000  0.6032  1.0
  O  O12  2  0.3772  0.0000  0.0603  1.0
  O  O13  2  0.3794  0.5000  0.8389  1.0
  O  O14  2  0.4009  0.5000  0.2801  1.0
  O  O15  2  0.4940  0.0000  0.4916  1.0
]