data_[Be6Ni1Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6712]
_cell_length_b [4.6339]
_cell_length_c [4.2224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Be6NiRu]
_chemical_formula_sum '[Be6 Ni1 Ru1]'
_cell_volume [71.8307]
_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
[
  Be  Be0  2  0.0000  0.2492  0.8441  1
  Be  Be1  2  0.5000  0.2623  0.1518  1
  Be  Be2  1  0.0000  0.5000  0.3256  1
  Be  Be3  1  0.5000  0.0000  0.6952  1
  Ni  Ni4  1  0.5000  0.5000  0.6421  1
  Ru  Ru5  1  0.0000  0.0000  0.3454  1
]