data_KMg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   7.74
_cell_angle_alpha   94.87
_cell_angle_beta   94.87
_cell_angle_gamma   35.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Ru
_chemical_formula_sum   'K1 Mg2 Ru1'
_cell_volume   109.43
_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  0.01  0.0  0.18  1.0
  Mg  Mg1  1  0.7  0.0  0.94  1.0
  Mg  Mg2  1  0.78  0.0  0.36  1.0
  Ru  Ru3  1  0.34  0.0  0.78  1.0

data_KMg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.95
_cell_length_c   7.74
_cell_angle_alpha   94.87
_cell_angle_beta   90.0
_cell_angle_gamma   107.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Ru
_chemical_formula_sum   'K1 Mg2 Ru1'
_cell_volume   109.43
_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  0.99  0.82  1.0
  Mg  Mg1  1  0.0  0.22  0.64  1.0
  Mg  Mg2  1  0.0  0.3  0.06  1.0
  Ru  Ru3  1  0.0  0.66  0.22  1.0

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