data_[Ba36Zn3In18]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.5661]
_cell_length_b [15.5661]
_cell_length_c [14.4234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba12ZnIn6]
_chemical_formula_sum '[Ba36 Zn3 In18]'
_cell_volume [3026.6394]
_cell_formula_units_Z [3]
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  18  0.0363  0.2204  0.3974  1
  Ba  Ba1  18  0.0485  0.2091  0.8890  1
  Zn  Zn2  3  0.0000  0.0000  0.0000  1
  In  In3  18  0.0535  0.2672  0.6499  1
]