data_CaB2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   5.03
_cell_angle_alpha   93.56
_cell_angle_beta   93.56
_cell_angle_gamma   49.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Ru
_chemical_formula_sum   'Ca1 B2 Ru1'
_cell_volume   60.75
_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  Ca2  1  0.3  0.0  0.64  1.0
  B  B0  1  0.35  0.0  0.43  1.0
  B  B1  1  0.17  0.0  0.21  1.0
  Ru  Ru3  1  0.53  0.0  0.25  1.0

data_CaB2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.99
_cell_length_c   5.03
_cell_angle_alpha   93.56
_cell_angle_beta   90.0
_cell_angle_gamma   114.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Ru
_chemical_formula_sum   'Ca1 B2 Ru1'
_cell_volume   60.75
_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  0.7  0.36  1.0
  B  B1  1  0.0  0.65  0.57  1.0
  B  B2  1  0.0  0.83  0.79  1.0
  Ru  Ru3  1  0.0  0.47  0.75  1.0

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