data_[Ti6Re4Mo4]
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 [Cmmm]
_cell_length_a [4.5765]
_cell_length_b [19.0215]
_cell_length_c [2.5586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti3(ReMo)2]
_chemical_formula_sum '[Ti6 Re4 Mo4]'
_cell_volume [222.7272]
_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  0.0000  0.1442  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  Re  Re2  4  0.0000  0.4295  0.5000  1
  Mo  Mo3  4  0.0000  0.2882  0.5000  1
]