data_[Ti6Re4Mo12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Re  1.9000  1.3500  0.7125
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0149]
_cell_length_b [5.1903]
_cell_length_c [9.2147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti3(ReMo3)2]
_chemical_formula_sum '[Ti6 Re4 Mo12]'
_cell_volume [358.6107]
_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  0.2133  0.5044  0.0957  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  Re  Re2  4  0.4173  0.7369  0.9547  1
  Mo  Mo3  4  0.0855  0.6743  0.7841  1
  Mo  Mo4  4  0.2523  0.2050  0.8630  1
  Mo  Mo5  4  0.4079  0.0107  0.2002  1
]