data_KRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRu3
_chemical_formula_sum   'K1 Ru3'
_cell_volume   77.84
_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  K0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.52  0.16  0.48  1.0
  Ru  Ru2  1  0.52  0.84  0.48  1.0
  Ru  Ru3  1  0.03  0.0  0.0  1.0

data_KRu3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.28
_cell_length_b   2.97
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   109.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KRu3
_chemical_formula_sum   'K1 Ru3'
_cell_volume   77.84
_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  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.03  0.0  0.0  1.0
  Ru  Ru2  1  0.52  0.5  0.16  1.0
  Ru  Ru3  1  0.52  0.5  0.84  1.0

K Ru Ru Ru
K Ru Ru Ru 0 3 o o o 1 2 o - o 