data_[Zr2Ti2In6]
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 [P-1]
_cell_length_a [5.7318]
_cell_length_b [5.8511]
_cell_length_c [7.8902]
_cell_angle_alpha [81.2534]
_cell_angle_beta [69.0384]
_cell_angle_gamma [63.3895]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrTiIn3]
_chemical_formula_sum '[Zr2 Ti2 In6]'
_cell_volume [220.9161]
_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
[
  Zr  Zr0  2  0.4457  0.6491  0.2601  1
  Ti  Ti1  2  0.2547  0.2644  0.5152  1
  In  In2  2  0.0584  0.6224  0.1125  1
  In  In3  2  0.0981  0.8246  0.6490  1
  In  In4  2  0.4580  0.8805  0.8599  1
]