data_[Ba3Be3Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0191]
_cell_length_b [3.0191]
_cell_length_c [27.4154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaBeRu2]
_chemical_formula_sum '[Ba3 Be3 Ru6]'
_cell_volume [216.4164]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4954  1
  Be  Be1  3  0.0000  0.0000  0.7292  1
  Ru  Ru2  3  0.0000  0.0000  0.0073  1
  Ru  Ru3  3  0.0000  0.0000  0.2681  1
]