data_MgZr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   4.54
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   103.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Ru
_chemical_formula_sum   'Mg1 Zr2 Ru1'
_cell_volume   79.5
_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  0.54  0.0  0.76  1.0
  Zr  Zr2  1  0.86  0.0  0.3  1.0
  Zr  Zr3  1  0.01  0.27  0.39  1.0
  Ru  Ru1  1  0.94  0.27  0.35  1.0

data_MgZr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.54
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   103.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Ru
_chemical_formula_sum   'Mg1 Zr2 Ru1'
_cell_volume   79.5
_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  0.54  0.0  0.76  1.0
  Zr  Zr1  1  0.01  0.27  0.39  1.0
  Zr  Zr2  1  0.86  0.0  0.3  1.0
  Ru  Ru3  1  0.94  0.27  0.35  1.0

Mg Zr Zr Ru