data_[Ba6Zn4In6]
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 [C2/m]
_cell_length_a [19.8125]
_cell_length_b [4.5930]
_cell_length_c [6.0807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Zn2In3]
_chemical_formula_sum '[Ba6 Zn4 In6]'
_cell_volume [546.4619]
_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  0.1516  0.0000  0.5597  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Zn  Zn2  4  0.2296  0.0000  0.0956  1.0
  In  In3  4  0.1438  0.5000  0.0688  1.0
  In  In4  2  0.0000  0.5000  0.5000  1.0
]