data_[Ba4Tl16Cu4]
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 [Cmcm]
_cell_length_a [4.8675]
_cell_length_b [18.2980]
_cell_length_c [7.8119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaTl4Cu]
_chemical_formula_sum '[Ba4 Tl16 Cu4]'
_cell_volume [695.7791]
_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  4  0.0000  0.1193  0.2500  1.0
  Tl  Tl1  8  0.0000  0.3116  0.0494  1.0
  Tl  Tl2  4  0.0000  0.0777  0.7500  1.0
  Tl  Tl3  4  0.0000  0.5000  0.0000  1.0
  Cu  Cu4  4  0.0000  0.2280  0.7500  1.0
]