data_CaBeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   145.98
_cell_angle_beta   145.98
_cell_angle_gamma   48.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeRu
_chemical_formula_sum   'Ca1 Be1 Ru1'
_cell_volume   50.39
_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  0.26  1.0
  Be  Be0  1  0.0  0.0  0.59  1.0
  Ru  Ru2  1  0.0  0.0  0.06  1.0

data_CaBeRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   114.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBeRu
_chemical_formula_sum   'Ca2 Be2 Ru2'
_cell_volume   100.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.74  1.0
  Be  Be1  2  0.0  0.0  0.41  1.0
  Ru  Ru2  2  0.0  0.0  0.94  1.0

Ca Be Ru
Ca Be Ru 0 2 o o o 0 1 o o o 