data_[Zr2Be2Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.1277]
_cell_length_b [4.8578]
_cell_length_c [5.9595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrBeRu]
_chemical_formula_sum '[Zr2 Be2 Ru2]'
_cell_volume [90.2441]
_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  0.2808  0.2500  0.3808  1
  Be  Be1  2  0.5000  0.0000  0.0000  1
  Ru  Ru2  2  0.0009  0.2500  0.8006  1
]