data_[Ba12Zn4Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1051]
_cell_length_b [4.4576]
_cell_length_c [16.4059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3ZnGa3]
_chemical_formula_sum '[Ba12 Zn4 Ga12]'
_cell_volume [906.0927]
_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  0.0127  0.5000  0.3882  1
  Ba  Ba1  4  0.1151  0.5000  0.9230  1
  Ba  Ba2  4  0.2397  0.5000  0.2331  1
  Zn  Zn3  4  0.2117  0.0000  0.3836  1
  Ga  Ga4  4  0.0368  0.0000  0.2295  1
  Ga  Ga5  4  0.0884  0.0000  0.0767  1
  Ga  Ga6  4  0.1923  0.0000  0.5371  1
]