data_[Be2Cr1Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cr  1.6600  1.4000  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.5220]
_cell_length_b [3.6657]
_cell_length_c [4.8407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Be2CrRu]
_chemical_formula_sum '[Be2 Cr1 Ru1]'
_cell_volume [43.3442]
_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  0.2336  0.0000  0.2471  1
  Cr  Cr1  1  0.5000  0.5000  0.0000  1
  Ru  Ru2  1  0.0000  0.5000  0.5000  1
]