data_[Ti12Mn2In4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8573]
_cell_length_b [11.9522]
_cell_length_c [4.6637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti6MnIn2]
_chemical_formula_sum '[Ti12 Mn2 In4]'
_cell_volume [326.4954]
_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
[
  Ti  Ti0  8  0.2397  0.3655  0.0000  1
  Ti  Ti1  4  0.2437  0.5000  0.5000  1
  Mn  Mn2  2  0.0000  0.0000  0.0000  1
  In  In3  4  0.0000  0.2569  0.5000  1
]