data_[Ti8Mn4Si8]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4268]
_cell_length_b [3.7846]
_cell_length_c [9.0375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2MnSi2]
_chemical_formula_sum '[Ti8 Mn4 Si8]'
_cell_volume [286.0887]
_cell_formula_units_Z [4]
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  4  0.0097  0.5000  0.3321  1.0
  Ti  Ti1  4  0.1810  0.5000  0.1012  1.0
  Mn  Mn2  4  0.2175  0.0000  0.3693  1.0
  Si  Si3  4  0.0230  0.0000  0.8797  1.0
  Si  Si4  4  0.1429  0.0000  0.5810  1.0
]