data_[Tl4Cu4N4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.7535]
_cell_length_b [7.2541]
_cell_length_c [5.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [TlCuNO]
_chemical_formula_sum '[Tl4 Cu4 N4 O4]'
_cell_volume [223.9173]
_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
[
  Tl  Tl0  4  0.0412  0.6565  0.0031  1
  Cu  Cu1  4  0.0849  0.0847  0.9890  1
  N  N2  4  0.1153  0.0890  0.6398  1
  O  O3  4  0.0640  0.6371  0.5706  1
]