data_CaBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   2.8
_cell_angle_alpha   105.27
_cell_angle_beta   105.27
_cell_angle_gamma   114.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBRu2
_chemical_formula_sum   'Ca1 B1 Ru2'
_cell_volume   58.02
_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  0.76  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.7  0.85  0.22  1.0
  Ru  Ru3  1  0.7  0.15  0.22  1.0

data_CaBRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.82
_cell_length_c   5.11
_cell_angle_alpha   117.72
_cell_angle_beta   105.27
_cell_angle_gamma   91.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBRu2
_chemical_formula_sum   'Ca1 B1 Ru2'
_cell_volume   58.02
_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  Ca0  1  0.0  0.0  0.76  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.07  0.85  0.55  1.0
  Ru  Ru3  1  0.37  0.15  0.84  1.0

Ca B Ru Ru
Ca B Ru Ru 0 3 o o o 0 2 o - o 0 1 + o o 