data_[Ti48Mn12]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6899]
_cell_length_b [8.9689]
_cell_length_c [10.3451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Mn]
_chemical_formula_sum '[Ti48 Mn12]'
_cell_volume [951.1332]
_cell_formula_units_Z [12]
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  0.0385  0.2614  0.5410  1
  Ti  Ti1  8  0.1074  0.0237  0.9327  1
  Ti  Ti2  8  0.1185  0.4863  0.2476  1
  Ti  Ti3  8  0.1561  0.0454  0.2265  1
  Ti  Ti4  8  0.2410  0.2730  0.1305  1
  Ti  Ti5  4  0.0000  0.2315  0.2500  1
  Ti  Ti6  4  0.2500  0.2500  0.5000  1
  Mn  Mn7  8  0.1213  0.4945  0.5002  1
  Mn  Mn8  4  0.0000  0.2483  0.7500  1
]