data_[Ta2Mo6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3051]
_cell_length_b [5.3196]
_cell_length_c [5.3248]
_cell_angle_alpha [117.2950]
_cell_angle_beta [95.4094]
_cell_angle_gamma [94.9306]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaMo3]
_chemical_formula_sum '[Ta2 Mo6]'
_cell_volume [131.5197]
_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  0.1264  0.0636  0.8070  1.0
  Mo  Mo1  2  0.1259  0.5583  0.3129  1.0
  Mo  Mo2  2  0.3723  0.6852  0.9400  1.0
  Mo  Mo3  2  0.3774  0.1871  0.4317  1.0
]