data_[Ca2Be4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.4149]
_cell_length_b [3.1831]
_cell_length_c [11.3144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaBe2Ru]
_chemical_formula_sum '[Ca2 Be4 Ru2]'
_cell_volume [122.9858]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.9263  1
  Be  Be1  2  0.0000  0.0000  0.1660  1
  Be  Be2  2  0.5000  0.0000  0.2720  1
  Ru  Ru3  2  0.5000  0.0000  0.6329  1
]