data_[Ba16In4Ga2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2333]
_cell_length_b [6.0817]
_cell_length_c [8.3255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8In2Ga]
_chemical_formula_sum '[Ba16 In4 Ga2]'
_cell_volume [1018.8604]
_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  0.0269  0.0000  0.7948  1.0
  Ba  Ba1  4  0.0963  0.5000  0.4327  1.0
  Ba  Ba2  4  0.1607  0.5000  0.9543  1.0
  Ba  Ba3  4  0.2044  0.0000  0.2990  1.0
  In  In4  4  0.1833  0.0000  0.7020  1.0
  Ga  Ga5  2  0.0000  0.5000  0.0000  1.0
]