data_[Zr1Ti4In5]
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 [P4/mmm]
_cell_length_a [3.6281]
_cell_length_b [3.6281]
_cell_length_c [15.2378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrTi4In5]
_chemical_formula_sum '[Zr1 Ti4 In5]'
_cell_volume [200.5726]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.2085  1
  Ti  Ti2  2  0.0000  0.0000  0.4029  1
  In  In3  2  0.5000  0.5000  0.1096  1
  In  In4  2  0.5000  0.5000  0.3048  1
  In  In5  1  0.5000  0.5000  0.5000  1
]