data_[Zr3Ti27In6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6449]
_cell_length_b [5.6449]
_cell_length_c [24.6317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrTi9In2]
_chemical_formula_sum '[Zr3 Ti27 In6]'
_cell_volume [679.7239]
_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
[
  Zr  Zr0  3  0.0000  0.0000  0.0000  1
  Ti  Ti1  18  0.0026  0.5013  0.9183  1
  Ti  Ti2  6  0.0000  0.0000  0.3324  1
  Ti  Ti3  3  -0.0000  -0.0000  0.5000  1
  In  In4  6  0.0000  0.0000  0.1393  1
]