data_MgNb2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   4.42
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   103.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Ru
_chemical_formula_sum   'Mg1 Nb2 Ru1'
_cell_volume   68.34
_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  0.0  1.0
  Nb  Nb1  1  0.18  0.21  0.45  1.0
  Nb  Nb2  1  0.37  0.21  0.93  1.0
  Ru  Ru3  1  0.34  0.0  0.69  1.0

data_MgNb2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.42
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   103.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Ru
_chemical_formula_sum   'Mg1 Nb2 Ru1'
_cell_volume   68.34
_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  0.0  1.0
  Nb  Nb1  1  0.18  0.21  0.45  1.0
  Nb  Nb2  1  0.37  0.21  0.93  1.0
  Ru  Ru3  1  0.34  0.0  0.69  1.0

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