data_[Ti4In5Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4090]
_cell_length_b [3.0383]
_cell_length_c [8.9896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ti4In5Fe2]
_chemical_formula_sum '[Ti4 In5 Fe2]'
_cell_volume [201.5557]
_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
[
  Ti  Ti0  2  0.1887  0.5000  0.4397  1.0
  Ti  Ti1  2  0.1916  0.5000  0.8362  1.0
  In  In2  2  0.1490  0.0000  0.1392  1.0
  In  In3  2  0.4641  0.0000  0.6624  1.0
  In  In4  1  0.5000  0.0000  0.0000  1.0
  Fe  Fe5  2  0.0825  0.0000  0.6366  1.0
]