data_MgMo2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   145.35
_cell_angle_beta   127.62
_cell_angle_gamma   64.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMo2Ru
_chemical_formula_sum   'Mg1 Mo2 Ru1'
_cell_volume   63.37
_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  0.59  1.0
  Mo  Mo1  1  0.56  0.0  0.16  1.0
  Mo  Mo2  1  0.0  0.0  0.19  1.0
  Ru  Ru3  1  0.56  0.0  0.32  1.0

data_MgMo2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.61
_cell_length_c   5.22
_cell_angle_alpha   116.19
_cell_angle_beta   107.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMo2Ru
_chemical_formula_sum   'Mg1 Mo2 Ru1'
_cell_volume   63.37
_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  0.59  0.59  1.0
  Mo  Mo1  1  0.0  0.16  0.61  1.0
  Mo  Mo2  1  0.0  0.19  0.19  1.0
  Ru  Ru3  1  0.0  0.32  0.76  1.0

Mg Mo Mo Ru
Mg Mo Mo Ru 0 3 - o o 0 1 - o o 0 2 o o o 1 3 o o o 1 2 + o o 2 3 o o o 