data_[Ti8Tc2Mo4]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9782]
_cell_length_b [2.7022]
_cell_length_c [6.9362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4TcMo2]
_chemical_formula_sum '[Ti8 Tc2 Mo4]'
_cell_volume [228.5315]
_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  0.0714  0.0000  0.7195  1
  Ti  Ti1  4  0.1428  0.5000  0.4287  1
  Tc  Tc2  2  0.0000  0.0000  0.0000  1
  Mo  Mo3  4  0.2176  0.0000  0.1504  1
]