data_[Ca6Tl2O2]
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 [P-1]
_cell_length_a [5.9238]
_cell_length_b [6.8669]
_cell_length_c [6.9401]
_cell_angle_alpha [61.2790]
_cell_angle_beta [84.1250]
_cell_angle_gamma [81.8643]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3TlO]
_chemical_formula_sum '[Ca6 Tl2 O2]'
_cell_volume [244.8901]
_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  0.2056  0.6619  0.1548  1.0
  Ca  Ca1  2  0.2625  0.6554  0.6813  1.0
  Ca  Ca2  2  0.2832  0.1847  0.1487  1.0
  Tl  Tl3  2  0.2546  0.1675  0.6437  1.0
  O  O4  1  0.0000  0.5000  0.0000  1.0
  O  O5  1  0.5000  0.5000  0.0000  1.0
]