data_[Ca2Tl1Cu1O5]
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
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6677]
_cell_length_b [3.6677]
_cell_length_c [8.6767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca2TlCuO5]
_chemical_formula_sum '[Ca2 Tl1 Cu1 O5]'
_cell_volume [116.7196]
_cell_formula_units_Z [1]
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  0.5000  0.5000  0.2937  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  1  0.0000  0.0000  0.5000  1.0
  O  O3  2  0.0000  0.0000  0.2419  1.0
  O  O4  2  0.0000  0.5000  0.5000  1.0
  O  O5  1  0.5000  0.5000  0.0000  1.0
]