data_[Ta2Ti6Mo6]
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 [P2_1/m]
_cell_length_a [6.9998]
_cell_length_b [4.5099]
_cell_length_c [7.8474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ta(TiMo)3]
_chemical_formula_sum '[Ta2 Ti6 Mo6]'
_cell_volume [229.9502]
_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  2  0.2211  0.7500  0.8267  1
  Ti  Ti1  2  0.2167  0.2500  0.3082  1
  Ti  Ti2  2  0.3546  0.7500  0.5248  1
  Ti  Ti3  2  0.4962  0.2500  0.7610  1
  Mo  Mo4  2  0.0627  0.7500  0.1066  1
  Mo  Mo5  2  0.0656  0.2500  0.6015  1
  Mo  Mo6  2  0.3555  0.2500  0.0377  1
]