data_[Ba16Tl4Cu4]
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 [C2/c]
_cell_length_a [10.8261]
_cell_length_b [15.9805]
_cell_length_c [7.6880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba4TlCu]
_chemical_formula_sum '[Ba16 Tl4 Cu4]'
_cell_volume [1104.4448]
_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
[
  Ba  Ba0  8  0.1213  0.8199  0.0921  1.0
  Ba  Ba1  8  0.2074  0.4434  0.7801  1.0
  Tl  Tl2  4  0.0000  0.3660  0.2500  1.0
  Cu  Cu3  4  0.0000  0.0017  0.7500  1.0
]