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 [P2/m]
_cell_length_a [6.0929]
_cell_length_b [3.9279]
_cell_length_c [11.8730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca3TlO]
_chemical_formula_sum '[Ca6 Tl2 O2]'
_cell_volume [284.1375]
_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  0.2287  0.0000  0.1269  1
  Ca  Ca1  2  0.2855  0.5000  0.3848  1
  Ca  Ca2  2  0.2937  0.5000  0.8183  1
  Tl  Tl3  2  0.1744  0.0000  0.6086  1
  O  O4  2  0.3480  0.5000  0.1989  1
]