data_[Zn21In18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5153]
_cell_length_b [5.5153]
_cell_length_c [30.8898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zn7In6]
_chemical_formula_sum '[Zn21 In18]'
_cell_volume [813.7331]
_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
[
  Zn  Zn0  18  0.0009  0.5004  0.0913  1.0
  Zn  Zn1  3  -0.0000  -0.0000  0.5000  1.0
  In  In2  6  0.0000  0.0000  0.0507  1.0
  In  In3  6  0.0000  0.0000  0.1567  1.0
  In  In4  6  0.0000  0.0000  0.3331  1.0
]