data_[Ba2Tl4Cu2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4972]
_cell_length_b [4.1937]
_cell_length_c [13.2728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaTl2Cu]
_chemical_formula_sum '[Ba2 Tl4 Cu2]'
_cell_volume [250.3247]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.4601  1
  Tl  Tl1  2  0.0000  0.0000  0.1833  1
  Tl  Tl2  2  0.5000  0.0000  0.7866  1
  Cu  Cu3  2  0.5000  0.0000  0.0679  1
]