data_KBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   4.23
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBRu2
_chemical_formula_sum   'K1 B1 Ru2'
_cell_volume   58.96
_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
  K  K1  1  0.4  0.0  0.5  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.4  0.11  0.0  1.0
  Ru  Ru3  1  0.0  0.11  0.5  1.0

data_KBRu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.79
_cell_length_b   4.99
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KBRu2
_chemical_formula_sum   'K1 B1 Ru2'
_cell_volume   58.96
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  K  K0  1  0.4  0.5  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.5  0.11  1.0
  Ru  Ru3  1  0.4  0.0  0.11  1.0

K B Ru Ru
K B Ru Ru 0 3 o o o 1 2 o o o 