data_[Ti12Mn4V2]
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
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9118]
_cell_length_b [3.0207]
_cell_length_c [9.4241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6Mn2V]
_chemical_formula_sum '[Ti12 Mn4 V2]'
_cell_volume [269.2850]
_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  4  0.0204  0.0000  0.3251  1
  Ti  Ti1  4  0.1805  0.5000  0.8815  1
  Ti  Ti2  4  0.1808  0.5000  0.5795  1
  Mn  Mn3  4  0.1543  0.5000  0.2037  1
  V  V4  2  0.0000  0.0000  0.0000  1
]