data_[Nb12Tc2Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tc  1.9000  1.3500  0.7417
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8424]
_cell_length_b [4.5318]
_cell_length_c [9.6317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb6TcRu3]
_chemical_formula_sum '[Nb12 Tc2 Ru6]'
_cell_volume [329.2791]
_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
[
  Nb  Nb0  2  0.0503  0.7500  0.8980  1
  Nb  Nb1  2  0.1471  0.2500  0.6969  1
  Nb  Nb2  2  0.1518  0.7500  0.1988  1
  Nb  Nb3  2  0.2462  0.7500  0.4984  1
  Nb  Nb4  2  0.3485  0.2500  0.3011  1
  Nb  Nb5  2  0.4503  0.7500  0.1007  1
  Tc  Tc6  2  0.0479  0.2500  0.4002  1
  Ru  Ru7  2  0.2569  0.2500  0.9978  1
  Ru  Ru8  2  0.3530  0.7500  0.7993  1
  Ru  Ru9  2  0.4479  0.2500  0.6008  1
]