data_MgTi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ru
_chemical_formula_sum   'Mg1 Ti2 Ru1'
_cell_volume   67.23
_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
  Mg  Mg0  1  0.0  0.0  0.7  1.0
  Ti  Ti2  1  0.0  0.0  0.76  1.0
  Ti  Ti3  1  0.55  0.55  0.53  1.0
  Ru  Ru1  1  0.55  0.55  0.42  1.0

data_MgTi2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTi2Ru
_chemical_formula_sum   'Mg2 Ti4 Ru2'
_cell_volume   134.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mg  Mg0  2  0.0  0.0  0.7  1.0
  Ti  Ti1  2  0.0  0.0  0.76  1.0
  Ti  Ti2  2  0.05  0.5  0.53  1.0
  Ru  Ru3  2  0.05  0.5  0.42  1.0

Mg Ti Ti Ru
Mg Ti Ti Ru 0 1 o o o 2 3 o o o 