data_[Ta3Nb36Mo18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.7680]
_cell_length_b [9.7680]
_cell_length_c [12.5378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ta(Nb2Mo)6]
_chemical_formula_sum '[Ta3 Nb36 Mo18]'
_cell_volume [1036.0028]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Nb  Nb1  18  0.0556  0.8682  0.8042  1
  Nb  Nb2  18  0.0667  0.2305  0.4165  1
  Mo  Mo3  18  0.0294  0.5854  0.7058  1
]