data_LiMg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   4.75
_cell_angle_alpha   105.72
_cell_angle_beta   105.72
_cell_angle_gamma   33.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Ru
_chemical_formula_sum   'Li1 Mg2 Ru1'
_cell_volume   66.87
_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
  Li  Li0  1  0.19  0.0  0.07  1.0
  Mg  Mg1  1  0.0  0.0  0.18  1.0
  Mg  Mg2  1  0.38  0.0  0.15  1.0
  Ru  Ru3  1  0.13  0.0  0.43  1.0

data_LiMg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.75
_cell_length_c   5.13
_cell_angle_alpha   105.72
_cell_angle_beta   106.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Ru
_chemical_formula_sum   'Li1 Mg2 Ru1'
_cell_volume   66.87
_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
  Li  Li0  1  0.0  0.07  0.19  1.0
  Mg  Mg1  1  0.0  0.15  0.38  1.0
  Mg  Mg2  1  0.0  0.18  0.0  1.0
  Ru  Ru3  1  0.0  0.43  0.13  1.0

Li Mg Mg Ru
Li Mg Mg Ru 0 2 o o o 0 1 o o o 1 3 o o o 