data_[Ba2Tc1Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tc  1.9000  1.3500  0.7417
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5602]
_cell_length_b [3.5602]
_cell_length_c [9.7968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba2TcRu]
_chemical_formula_sum '[Ba2 Tc1 Ru1]'
_cell_volume [124.1776]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.9168  1
  Ba  Ba1  1  0.5000  0.5000  0.3347  1
  Tc  Tc2  1  0.5000  0.5000  0.6442  1
  Ru  Ru3  1  0.0000  0.0000  0.6043  1
]