data_[Ta3Si12Mo3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.7164]
_cell_length_b [13.1259]
_cell_length_c [4.7342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [TaSi4Mo]
_chemical_formula_sum '[Ta3 Si12 Mo3]'
_cell_volume [254.5338]
_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  1  0.0000  0.7505  0.5000  1.0
  Ta  Ta1  1  0.5000  0.4165  0.5000  1.0
  Ta  Ta2  1  0.5000  0.9164  0.5000  1.0
  Si  Si3  2  0.1576  0.0841  0.3240  1.0
  Si  Si4  2  0.1603  0.4166  0.8357  1.0
  Si  Si5  2  0.1617  0.5834  0.3202  1.0
  Si  Si6  2  0.1638  0.9178  0.8435  1.0
  Si  Si7  2  0.3202  0.7490  0.1582  1.0
  Si  Si8  2  0.3236  0.2491  0.1592  1.0
  Mo  Mo9  1  0.0000  0.2495  0.5000  1.0
  Mo  Mo10  1  0.5000  0.0836  0.0000  1.0
  Mo  Mo11  1  0.5000  0.5835  0.0000  1.0
]