data_[Tc2Ru1W1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Ru  2.2000  1.3000  0.6610
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2083]
_cell_length_b [3.2083]
_cell_length_c [5.8869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Tc2RuW]
_chemical_formula_sum '[Tc2 Ru1 W1]'
_cell_volume [60.5947]
_cell_formula_units_Z [1]
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
[
  Tc  Tc0  1  0.0000  0.0000  0.0282  1
  Tc  Tc1  1  0.5000  0.5000  0.2298  1
  Ru  Ru2  1  0.5000  0.5000  0.7345  1
  W  W3  1  0.0000  0.0000  0.5075  1
]