data_[Ti16Mn8]
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 [P2_1/m]
_cell_length_a [6.4220]
_cell_length_b [4.4396]
_cell_length_c [12.4389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti2Mn]
_chemical_formula_sum '[Ti16 Mn8]'
_cell_volume [343.5110]
_cell_formula_units_Z [8]
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  0.1456  0.7500  0.0096  1
  Ti  Ti1  2  0.1500  0.7500  0.5242  1
  Ti  Ti2  2  0.1697  0.2500  0.8798  1
  Ti  Ti3  2  0.1717  0.2500  0.6607  1
  Ti  Ti4  2  0.4352  0.7500  0.1950  1
  Ti  Ti5  2  0.4561  0.2500  0.3106  1
  Ti  Ti6  2  0.4922  0.7500  0.4394  1
  Ti  Ti7  2  0.4948  0.2500  0.0753  1
  Mn  Mn8  2  0.1414  0.2500  0.1484  1
  Mn  Mn9  2  0.1447  0.2500  0.3933  1
  Mn  Mn10  2  0.1470  0.7500  0.2754  1
  Mn  Mn11  2  0.1631  0.7500  0.7697  1
]