data_[Ta4Ti4Mo6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7558]
_cell_length_b [4.4755]
_cell_length_c [5.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2Ti2Mo3]
_chemical_formula_sum '[Ta4 Ti4 Mo6]'
_cell_volume [233.2612]
_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
[
  Ta  Ta0  4  0.0787  0.0000  0.2816  1.0
  Ti  Ti1  4  0.2212  0.0000  0.8395  1.0
  Mo  Mo2  4  0.1377  0.5000  0.5797  1.0
  Mo  Mo3  2  0.0000  0.5000  0.0000  1.0
]