data_[Ta12Mo6Ru2]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9223]
_cell_length_b [4.5802]
_cell_length_c [9.7006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ta6Mo3Ru]
_chemical_formula_sum '[Ta12 Mo6 Ru2]'
_cell_volume [338.5277]
_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  0.0543  0.7500  0.8977  1
  Ta  Ta1  2  0.1502  0.7500  0.2018  1
  Ta  Ta2  2  0.1523  0.2500  0.6967  1
  Ta  Ta3  2  0.2479  0.7500  0.5034  1
  Ta  Ta4  2  0.3554  0.2500  0.3044  1
  Ta  Ta5  2  0.4550  0.7500  0.1010  1
  Mo  Mo6  2  0.2463  0.2500  0.0005  1
  Mo  Mo7  2  0.3483  0.7500  0.7985  1
  Mo  Mo8  2  0.4507  0.2500  0.6005  1
  Ru  Ru9  2  0.0500  0.2500  0.4021  1
]