data_[Ba16Ga4Cu2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2797]
_cell_length_b [5.7832]
_cell_length_c [8.1039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Ga2Cu]
_chemical_formula_sum '[Ba16 Ga4 Cu2]'
_cell_volume [962.7337]
_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  4  0.0371  0.0000  0.8009  1.0
  Ba  Ba1  4  0.0947  0.5000  0.4330  1.0
  Ba  Ba2  4  0.1644  0.5000  0.9640  1.0
  Ba  Ba3  4  0.2094  0.0000  0.3174  1.0
  Ga  Ga4  4  0.1883  0.0000  0.7175  1.0
  Cu  Cu5  2  0.0000  0.5000  0.0000  1.0
]