data_MgZrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrRu2
_chemical_formula_sum   'Mg1 Zr1 Ru2'
_cell_volume   67.95
_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
  Zr  Zr3  1  0.0  0.0  0.23  1.0
  Ru  Ru1  1  0.64  0.0  0.15  1.0
  Ru  Ru2  1  0.64  0.0  0.32  1.0

data_MgZrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrRu2
_chemical_formula_sum   'Mg1 Zr1 Ru2'
_cell_volume   67.95
_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
  Zr  Zr1  1  0.0  0.0  0.23  1.0
  Ru  Ru2  1  0.64  0.0  0.15  1.0
  Ru  Ru3  1  0.64  0.0  0.32  1.0

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