data_[Ti12Tc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.1999]
_cell_length_b [13.0193]
_cell_length_c [4.5174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [TiTc]
_chemical_formula_sum '[Ti12 Tc12]'
_cell_volume [364.6405]
_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  4  0.1160  0.1646  0.7500  1
  Ti  Ti1  4  0.3667  0.6677  0.7500  1
  Ti  Ti2  4  0.3737  0.1541  0.2500  1
  Tc  Tc3  4  0.1253  0.6645  0.2500  1
  Tc  Tc4  4  0.1254  0.5006  0.7500  1
  Tc  Tc5  4  0.3782  0.0001  0.7500  1
]