data_CaBeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeRu2
_chemical_formula_sum   'Ca1 Be1 Ru2'
_cell_volume   62.35
_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
  Ca  Ca1  1  0.0  0.0  0.47  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.5  0.5  0.72  1.0
  Ru  Ru3  1  0.5  0.5  0.22  1.0

data_CaBeRu2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   CaBeRu2
_chemical_formula_sum   'Ca1 Be1 Ru2'
_cell_volume   62.35
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  1  0.0  0.0  0.47  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.5  0.5  0.22  1.0
  Ru  Ru3  1  0.5  0.5  0.72  1.0

Ca Be Ru Ru
Ca Be Ru Ru 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 + o o 0 0 o + o 0 1 o o o 1 2 - - - 1 2 - o - 1 2 o - - 1 2 o o - 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
CaBeRu2 crystallizes in the tetragonal P4mm space group. Ca(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Ru(2) atoms. All Ca(1)-Ru(1) bond lengths are 2.73 Å. All Ca(1)-Ru(2) bond lengths are 2.73 Å. Be(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ru(1) and four equivalent Ru(2) atoms. All Be(1)-Ru(1) bond lengths are 2.89 Å. All Be(1)-Ru(2) bond lengths are 2.61 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ca(1) and four equivalent Be(1) atoms. In the second Ru site, Ru(2) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Be(1) atoms.