data_[Ba1Si1Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9749]
_cell_length_b [3.6683]
_cell_length_c [7.3552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BaSiRu2]
_chemical_formula_sum '[Ba1 Si1 Ru2]'
_cell_volume [80.2660]
_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  0.5000  0.5000  0.7432  1
  Si  Si1  1  0.0000  0.0000  0.4166  1
  Ru  Ru2  1  0.0000  0.0000  0.0913  1
  Ru  Ru3  1  0.5000  0.5000  0.2489  1
]