data_[Ba12In36Ga6Sn6]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4759]
_cell_length_b [7.4759]
_cell_length_c [41.1250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2In6GaSn]
_chemical_formula_sum '[Ba12 In36 Ga6 Sn6]'
_cell_volume [1990.5187]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1394  1
  Ba  Ba1  6  0.0000  0.0000  0.3080  1
  In  In2  18  0.0508  0.5254  0.7259  1
  In  In3  18  0.0569  0.5285  0.8847  1
  Ga  Ga4  6  0.0000  0.0000  0.4191  1
  Sn  Sn5  3  -0.0000  -0.0000  0.5000  1
  Sn  Sn6  3  0.0000  0.0000  0.0000  1
]