data_[Zr2Tc4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tc  1.9000  1.3500  0.7417
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7389]
_cell_length_b [2.9262]
_cell_length_c [4.6812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTc2Ru]
_chemical_formula_sum '[Zr2 Tc4 Ru2]'
_cell_volume [130.0922]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.5000  1
  Tc  Tc1  4  0.2287  0.0000  0.2177  1
  Ru  Ru2  2  0.0000  0.5000  0.0000  1
]